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Showing metabocard for Dynorphin A (HMDB0012935)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-07-25 00:10:09 UTC
Update Date2021-09-14 15:43:52 UTC
HMDB IDHMDB0012935
Secondary Accession Numbers
  • HMDB12935
Metabolite Identification
Common NameDynorphin A
DescriptionDynorphin A is an endogenous opioid peptide that produces non-opioid receptor-mediated neural excitation.Dynorphin induces calcium influx via voltage-sensitive calcium channels in sensory neurons by activating bradykinin receptors. This action of dynorphin at bradykinin receptors is distinct from the primary signaling pathway activated by bradykinin and underlies the hyperalgesia produced by pharmacological administration of dynorphin by the spinal route in rats and mice. Blockade of spinal B1 or B2 receptor also reverses persistent neuropathic pain but only when there is sustained elevation of endogenous spinal dynorphin, which is required for maintenance of neuropathic pain. These data reveal a mechanism for endogenous dynorphin to promote pain through its agonist action at bradykinin receptors and suggest new avenues for therapeutic intervention. Dynorphin A is a form of dynorphin.Dynorphins are a class of opioid peptides that arise from the precursor protein prodynorphin. When prodynorphin is cleaved during processing by proprotein convertase 2 (PC2), multiple active peptides are released: dynorphin A, dynorphin B, and a/b-neo-endorphin. Depolarization of a neuron containing prodynorphin stimulates PC2 processing, which occurs within synaptic vesicles in the presynaptic terminal. Occasionally, prodynorphin is not fully processed, leading to the release of "big dynorphin."This 32-amino acid molecule consists of both dynorphin A and dynorphin B.Dynorphin A, dynorphin B, and big dynorphin all contain a high proportion of basic amino acid residues, in particular lysine and arginine (29.4%, 23.1%, and 31.2% basic residues, respectively), as well as many hydrophobic residues (41.2%, 30.8%, and 34.4% hydrophobic residues, respectively). Although dynorphins are found widely distributed in the CNS, they have the highest concentrations in the hypothalamus, medulla, pons, midbrain, and spinal cord. Dynorphins are stored in large (80-120 nm diameter) dense-core vesicles that are considerably larger than vesicles storing neurotransmitters. These large dense-core vesicles differ from small synaptic vesicles in that a more intense and prolonged stimulus is needed to cause the large vesicles to release their contents into the synaptic cleft. Dense-core vesicle storage is characteristic of opioid peptides storage. The first clues to the functionality of dynorphins came from Goldstein et al. in their work with opioid peptides. The group discovered an endogenous opioid peptide in the porcine pituitary that proved difficult to isolate. By sequencing the first 13 amino acids of the peptide, they created a synthetic version of the peptide with a similar potency to the natural peptide. Goldstein et al. applied the synthetic peptide to the guinea ileum longitudinal muscle and found it to be an extraordinarily potent opioid peptide. The peptide was called dynorphin (from the Greek dynamis=power) to describe its potency. Dynorphins exert their effects primarily through the κ-opioid receptor (KOR), a G-protein-coupled receptor. Two subtypes of KORs have been identified: K1 and K2. Although KOR is the primary receptor for all dynorphins, the peptides do have some affinity for the μ-opioid receptor (MOR), d-opioid receptor (DOR), N-methyl-D-aspartic acid (NMDA)-type glutamate receptor. Different dynorphins show different receptor selectivities and potencies at receptors. Big dynorphin and dynorphin A have the same selectivity for human KOR, but dynorphin A is more selective for KOR over MOR and DOR than is big dynorphin. Big dynorphin is more potent at KORs than is dynorphin A. Both big dynorphin and dynorphin A are more potent and more selective than dynorphin B (Wikipedia ).
Structure
Data?1582753079
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012935 (Dynorphin A)


  Mrv1652303102016472D          

105107  0  0  1  0            999 V2000
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M  CHG  1  77   1
M  END
Download

3D MOL for HMDB0012935 (Dynorphin A)

HMDB0012935
     RDKit          3D
Dynorphin A
221223  0  0  0  0  0  0  0  0999 V2000
    5.8613    1.3327   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    0.1074    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    0.3633    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905    1.4273    2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747   -0.9636    1.6796 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5251   -1.9330    0.5980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -1.7487   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983   -0.6018   -1.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -2.8420   -1.6692 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8112   -3.7290   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -2.9565   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -3.7850   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -5.0117   -0.7753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -6.0242   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -7.2298   -0.7182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -5.7246    0.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -2.3091   -2.8726 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -2.9620   -3.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -4.1598   -3.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -2.2140   -5.0355 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7625   -2.5807   -6.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -2.4395   -6.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -3.2742   -5.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  78   1
M  END
Download

3D SDF for HMDB0012935 (Dynorphin A)


  Mrv1652303102016472D          

105107  0  0  1  0            999 V2000
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 93 94  1  0  0  0  0
 95 96  2  0  0  0  0
 95 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 98103  1  6  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
100102  1  0  0  0  0
103104  2  0  0  0  0
103105  1  0  0  0  0
M  CHG  1  77   1
M  END
> <DATABASE_ID>
HMDB0012935

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](CCCNC([NH3+])=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C69H115N23O13/c1-7-41(6)56(65(104)88-49(22-15-31-81-69(77)78)66(105)92-32-16-23-53(92)64(103)87-46(19-11-12-28-70)60(99)89-50(57(72)96)33-39(2)3)91-61(100)48(21-14-30-80-68(75)76)85-59(98)47(20-13-29-79-67(73)74)86-62(101)51(34-40(4)5)90-63(102)52(36-42-17-9-8-10-18-42)84-55(95)38-82-54(94)37-83-58(97)45(71)35-43-24-26-44(93)27-25-43/h8-10,17-18,24-27,39-41,45-53,56,93H,7,11-16,19-23,28-38,70-71H2,1-6H3,(H2,72,96)(H,82,94)(H,83,97)(H,84,95)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,99)(H,90,102)(H,91,100)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/p+1/t41?,45-,46+,47-,48-,49-,50+,51-,52-,53+,56+/m1/s1

> <INCHI_KEY>
ZIHYAUCIMOSJIH-QGLXRRFISA-O

> <FORMULA>
C69H116N23O13

> <MOLECULAR_WEIGHT>
1475.8056

> <EXACT_MASS>
1474.912295913

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
221

> <JCHEM_AVERAGE_POLARIZABILITY>
159.40602525389286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-5-[(azaniumylmethanimidoyl)amino]pentanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-3-methylbutyl]hexanamide

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-4.900620949338314

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.428348253548974

> <JCHEM_PKA_STRONGEST_BASIC>
12.367575803189721

> <JCHEM_POLAR_SURFACE_AREA>
613.9899999999999

> <JCHEM_REFRACTIVITY>
432.33730000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-5-[(ammoniomethanimidoyl)amino]pentanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-3-methylbutyl]hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012935 (Dynorphin A)

HMDB0012935
     RDKit          3D
Dynorphin A
221223  0  0  0  0  0  0  0  0999 V2000
    5.8613    1.3327   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    0.1074    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    0.3633    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905    1.4273    2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747   -0.9636    1.6796 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5251   -1.9330    0.5980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -1.7487   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983   -0.6018   -1.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -2.8420   -1.6692 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8112   -3.7290   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -2.9565   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -3.7850   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -5.0117   -0.7753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -6.0242   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -7.2298   -0.7182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -5.7246    0.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -2.3091   -2.8726 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -2.9620   -3.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -4.1598   -3.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -2.2140   -5.0355 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7625   -2.5807   -6.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -2.4395   -6.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -3.2742   -5.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -4.7029   -5.8149 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -5.6287   -5.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -6.6621   -4.5272 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895   -5.4634   -4.9183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -2.2567   -5.1706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -1.0778   -4.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765   -0.1082   -4.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.8482   -4.9373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3014   -1.7931   -4.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786   -1.6516   -4.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836   -2.7846   -3.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   -0.3954   -3.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    0.5664   -4.4791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    1.5509   -5.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    1.1016   -6.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    2.9773   -5.0962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5058    3.7142   -3.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364    3.7009   -3.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369    4.5254   -4.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0840    4.5829   -4.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6748    3.8556   -3.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    3.0612   -2.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070    2.9903   -2.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    3.3741   -5.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096    4.5788   -5.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    5.6213   -5.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    4.7894   -5.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    3.5572   -5.7073 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    3.5030   -5.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    4.5816   -5.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    2.1686   -5.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107    2.2424   -5.8454 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126    2.7866   -4.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0077    3.2156   -3.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    2.8608   -4.9697 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2596    3.5677   -6.2637 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118    1.4915   -5.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925    0.5764   -3.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035   -0.2738   -4.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1016   -1.1695   -2.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505   -1.2149   -1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333   -2.1030   -0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0359   -0.3710   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2429    0.5128   -2.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -0.9985    2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -1.8379    2.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -0.2793    3.7045 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -0.5914    4.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3817    0.3895    5.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    1.7580    4.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    1.9501    3.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    1.4263    2.4380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    1.9958    1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    2.9699    1.9600 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    1.5838    0.1867 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.0209   -1.9687    4.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -2.4108    5.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -2.7746    5.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231   -4.0704    5.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -4.7773    5.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -3.7804    4.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -2.4527    5.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1876   -2.1597    6.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -2.7394    7.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858   -1.1569    6.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983   -0.7043    7.3731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4940    0.3610    8.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    1.6973    7.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    2.5607    8.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    1.9912    9.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    1.8255    8.3135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850   -0.5606    6.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363   -1.4307    7.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394    0.5685    6.1409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1007    0.8266    5.6966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1119    2.0633    4.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6242    3.3158    5.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3502    3.8098    6.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5130    4.4502    4.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4332   -0.3673    4.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6993   -0.4789    4.1886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5651   -1.2466    4.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131    2.1546   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.0541   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8488    1.6966   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150   -0.1266    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663   -0.7179   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    0.8069    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633    2.0064    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350    1.0174    3.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    2.1945    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -1.2787    2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -2.9469    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.5711   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -3.8995    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -4.6830   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -2.7667   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -2.0099   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -3.9529    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -3.2179    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -5.1705   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -8.0568   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -5.1818    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   -6.0773    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108   -1.2692   -3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -1.1410   -4.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -3.6998   -6.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.0896   -7.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -1.3580   -6.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -2.5638   -7.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831   -3.0804   -5.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -3.0488   -4.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -5.0524   -6.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -7.3588   -3.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716   -5.9843   -5.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4814   -4.8063   -4.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -3.1521   -5.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691   -0.8301   -6.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -2.8747   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404   -1.6892   -3.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  78   1
M  END
Download

PDB for HMDB0012935 (Dynorphin A)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      37.426 -26.460   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.268 -25.445   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.810 -25.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.510 -27.451   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.651 -24.925   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      32.193 -25.421   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      31.035 -24.406   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      31.335 -22.895   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      29.577 -24.902   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.419 -23.887   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.961 -24.382   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.802 -23.367   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      24.344 -23.863   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      23.186 -22.848   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      23.486 -21.337   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      21.728 -23.343   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      29.277 -26.412   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      27.819 -26.908   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.661 -25.893   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      27.519 -28.418   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.677 -29.433   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.377 -30.944   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.536 -31.959   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      29.236 -33.469   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      30.394 -34.484   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      30.094 -35.995   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      31.852 -33.989   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      26.061 -28.914   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      24.903 -27.899   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      25.202 -26.388   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      23.445 -28.394   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.286 -27.380   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.586 -25.869   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.428 -24.854   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.044 -25.373   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      23.145 -29.905   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      21.687 -30.401   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      21.387 -31.911   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      20.528 -29.386   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.828 -27.875   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.670 -26.860   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.212 -27.356   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.054 -26.341   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.353 -24.830   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.812 -24.335   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.970 -25.350   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      19.070 -29.881   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      18.770 -31.392   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      17.312 -31.887   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      19.929 -32.407   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      19.629 -33.917   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      20.787 -34.932   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      22.245 -34.437   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      20.487 -36.443   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      19.029 -36.938   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      18.729 -38.449   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      17.271 -38.944   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      19.887 -39.464   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      21.346 -38.968   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      19.587 -40.974   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      20.746 -41.989   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      20.446 -43.500   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      21.604 -44.515   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.062 -44.019   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      24.221 -45.034   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      23.362 -42.509   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      22.204 -41.494   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      33.951 -23.415   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      32.793 -22.400   0.000  0.00  0.00           O+0
HETATM   70  N   UNK     0      35.409 -22.919   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0      35.709 -21.409   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      34.551 -20.394   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      34.851 -18.883   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      33.693 -17.868   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0      33.992 -16.358   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0      32.834 -15.343   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0      31.376 -15.838   0.000  0.00  0.00           N+1
HETATM   78  N   UNK     0      33.134 -13.832   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0      37.167 -20.913   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      37.467 -19.403   0.000  0.00  0.00           O+0
HETATM   81  N   UNK     0      38.325 -21.928   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0      38.185 -23.462   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      39.600 -24.069   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      40.615 -22.911   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      39.828 -21.588   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      40.435 -20.173   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      39.513 -18.939   0.000  0.00  0.00           O+0
HETATM   88  N   UNK     0      41.964 -19.991   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0      42.572 -18.576   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      44.101 -18.394   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      44.708 -16.979   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      46.238 -16.797   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      46.845 -15.382   0.000  0.00  0.00           C+0
HETATM   94  N   UNK     0      48.374 -15.201   0.000  0.00  0.00           N+0
HETATM   95  C   UNK     0      41.650 -17.342   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      40.120 -17.524   0.000  0.00  0.00           O+0
HETATM   97  N   UNK     0      42.257 -15.927   0.000  0.00  0.00           N+0
HETATM   98  C   UNK     0      41.335 -14.693   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      41.943 -13.278   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      41.021 -12.045   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      41.628 -10.630   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      39.491 -12.226   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      39.806 -14.875   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      38.884 -13.641   0.000  0.00  0.00           O+0
HETATM  105  N   UNK     0      39.198 -16.290   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   68                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   20   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   41   45                                                       
CONECT   47   39   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   67                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   61   66                                                       
CONECT   68    5   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72   79                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   71   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82   85                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   81   84   86                                                  
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   89                                                       
CONECT   89   88   90   95                                                  
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93                                                            
CONECT   95   89   96   97                                                  
CONECT   96   95                                                            
CONECT   97   95   98                                                       
CONECT   98   97   99  103                                                  
CONECT   99   98  100                                                       
CONECT  100   99  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100                                                            
CONECT  103   98  104  105                                                  
CONECT  104  103                                                            
CONECT  105  103                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  214    0
END
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3D PDB for HMDB0012935 (Dynorphin A)

COMPND    HMDB0012935
HETATM    1  C1  UNL     1       5.861   1.333  -0.365  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.356   0.107   0.328  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.044   0.363   1.091  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.390   1.427   2.113  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.675  -0.964   1.680  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.525  -1.933   0.598  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.058  -1.749  -0.688  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.698  -0.602  -1.094  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.934  -2.842  -1.669  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.811  -3.729  -0.973  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.550  -2.956  -0.826  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.501  -3.785  -0.070  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.774  -5.012  -0.775  1.00  0.00           N  
HETATM   14  C11 UNL     1      -1.665  -6.024  -0.347  1.00  0.00           C  
HETATM   15  N3  UNL     1      -1.457  -7.230  -0.718  1.00  0.00           N  
HETATM   16  N4  UNL     1      -2.768  -5.725   0.478  1.00  0.00           N  
HETATM   17  N5  UNL     1       2.402  -2.309  -2.873  1.00  0.00           N  
HETATM   18  C12 UNL     1       1.613  -2.962  -3.853  1.00  0.00           C  
HETATM   19  O2  UNL     1       1.249  -4.160  -3.762  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.174  -2.214  -5.035  1.00  0.00           C  
HETATM   21  C14 UNL     1       1.763  -2.581  -6.337  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.213  -2.440  -6.472  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.112  -3.274  -5.626  1.00  0.00           C  
HETATM   24  N6  UNL     1       3.900  -4.703  -5.815  1.00  0.00           N  
HETATM   25  C17 UNL     1       4.700  -5.629  -5.074  1.00  0.00           C  
HETATM   26  N7  UNL     1       4.107  -6.662  -4.527  1.00  0.00           N  
HETATM   27  N8  UNL     1       6.090  -5.463  -4.918  1.00  0.00           N  
HETATM   28  N9  UNL     1      -0.330  -2.257  -5.171  1.00  0.00           N  
HETATM   29  C18 UNL     1      -1.010  -1.078  -4.839  1.00  0.00           C  
HETATM   30  O3  UNL     1      -0.276  -0.108  -4.420  1.00  0.00           O  
HETATM   31  C19 UNL     1      -2.494  -0.848  -4.937  1.00  0.00           C  
HETATM   32  C20 UNL     1      -3.301  -1.793  -4.198  1.00  0.00           C  
HETATM   33  C21 UNL     1      -4.779  -1.652  -4.268  1.00  0.00           C  
HETATM   34  C22 UNL     1      -5.384  -2.785  -3.417  1.00  0.00           C  
HETATM   35  C23 UNL     1      -5.360  -0.395  -3.689  1.00  0.00           C  
HETATM   36  N10 UNL     1      -2.655   0.566  -4.479  1.00  0.00           N  
HETATM   37  C24 UNL     1      -2.076   1.551  -5.261  1.00  0.00           C  
HETATM   38  O4  UNL     1      -1.475   1.102  -6.358  1.00  0.00           O  
HETATM   39  C25 UNL     1      -1.977   2.977  -5.096  1.00  0.00           C  
HETATM   40  C26 UNL     1      -2.506   3.714  -3.950  1.00  0.00           C  
HETATM   41  C27 UNL     1      -3.936   3.701  -3.684  1.00  0.00           C  
HETATM   42  C28 UNL     1      -4.737   4.525  -4.482  1.00  0.00           C  
HETATM   43  C29 UNL     1      -6.084   4.583  -4.219  1.00  0.00           C  
HETATM   44  C30 UNL     1      -6.675   3.856  -3.196  1.00  0.00           C  
HETATM   45  C31 UNL     1      -5.886   3.061  -2.431  1.00  0.00           C  
HETATM   46  C32 UNL     1      -4.507   2.990  -2.685  1.00  0.00           C  
HETATM   47  N11 UNL     1      -0.551   3.374  -5.277  1.00  0.00           N  
HETATM   48  C33 UNL     1      -0.010   4.579  -5.582  1.00  0.00           C  
HETATM   49  O5  UNL     1      -0.735   5.621  -5.740  1.00  0.00           O  
HETATM   50  C34 UNL     1       1.443   4.789  -5.748  1.00  0.00           C  
HETATM   51  N12 UNL     1       2.172   3.557  -5.707  1.00  0.00           N  
HETATM   52  C35 UNL     1       3.604   3.503  -5.772  1.00  0.00           C  
HETATM   53  O6  UNL     1       4.231   4.582  -5.826  1.00  0.00           O  
HETATM   54  C36 UNL     1       4.287   2.169  -5.782  1.00  0.00           C  
HETATM   55  N13 UNL     1       5.711   2.242  -5.845  1.00  0.00           N  
HETATM   56  C37 UNL     1       6.513   2.787  -4.816  1.00  0.00           C  
HETATM   57  O7  UNL     1       6.008   3.216  -3.764  1.00  0.00           O  
HETATM   58  C38 UNL     1       8.003   2.861  -4.970  1.00  0.00           C  
HETATM   59  N14 UNL     1       8.260   3.568  -6.264  1.00  0.00           N  
HETATM   60  C39 UNL     1       8.612   1.491  -5.109  1.00  0.00           C  
HETATM   61  C40 UNL     1       8.393   0.576  -3.981  1.00  0.00           C  
HETATM   62  C41 UNL     1       7.304  -0.274  -4.040  1.00  0.00           C  
HETATM   63  C42 UNL     1       7.102  -1.169  -2.986  1.00  0.00           C  
HETATM   64  C43 UNL     1       7.951  -1.215  -1.916  1.00  0.00           C  
HETATM   65  O8  UNL     1       7.733  -2.103  -0.887  1.00  0.00           O  
HETATM   66  C44 UNL     1       9.036  -0.371  -1.853  1.00  0.00           C  
HETATM   67  C45 UNL     1       9.243   0.513  -2.883  1.00  0.00           C  
HETATM   68  C46 UNL     1       2.498  -0.999   2.539  1.00  0.00           C  
HETATM   69  O9  UNL     1       1.568  -1.838   2.186  1.00  0.00           O  
HETATM   70  N15 UNL     1       2.183  -0.279   3.704  1.00  0.00           N  
HETATM   71  C47 UNL     1       0.872  -0.591   4.300  1.00  0.00           C  
HETATM   72  C48 UNL     1       0.382   0.389   5.265  1.00  0.00           C  
HETATM   73  C49 UNL     1       0.120   1.758   4.766  1.00  0.00           C  
HETATM   74  C50 UNL     1      -0.931   1.950   3.744  1.00  0.00           C  
HETATM   75  N16 UNL     1      -0.744   1.426   2.438  1.00  0.00           N  
HETATM   76  C51 UNL     1       0.199   1.996   1.517  1.00  0.00           C  
HETATM   77  N17 UNL     1       0.925   2.970   1.960  1.00  0.00           N  
HETATM   78  N18 UNL     1       0.371   1.584   0.187  1.00  0.00           N1+
HETATM   79  C52 UNL     1       1.021  -1.969   4.910  1.00  0.00           C  
HETATM   80  O10 UNL     1       2.175  -2.411   5.062  1.00  0.00           O  
HETATM   81  N19 UNL     1      -0.062  -2.775   5.308  1.00  0.00           N  
HETATM   82  C53 UNL     1       0.023  -4.070   5.909  1.00  0.00           C  
HETATM   83  C54 UNL     1      -1.277  -4.777   5.501  1.00  0.00           C  
HETATM   84  C55 UNL     1      -1.979  -3.780   4.570  1.00  0.00           C  
HETATM   85  C56 UNL     1      -1.439  -2.453   5.128  1.00  0.00           C  
HETATM   86  C57 UNL     1      -2.188  -2.160   6.379  1.00  0.00           C  
HETATM   87  O11 UNL     1      -1.960  -2.739   7.441  1.00  0.00           O  
HETATM   88  N20 UNL     1      -3.186  -1.157   6.296  1.00  0.00           N  
HETATM   89  C58 UNL     1      -3.998  -0.704   7.373  1.00  0.00           C  
HETATM   90  C59 UNL     1      -3.494   0.361   8.251  1.00  0.00           C  
HETATM   91  C60 UNL     1      -3.179   1.697   7.687  1.00  0.00           C  
HETATM   92  C61 UNL     1      -2.570   2.561   8.807  1.00  0.00           C  
HETATM   93  C62 UNL     1      -1.302   1.991   9.357  1.00  0.00           C  
HETATM   94  N21 UNL     1      -0.311   1.826   8.314  1.00  0.00           N  
HETATM   95  C63 UNL     1      -5.385  -0.561   6.929  1.00  0.00           C  
HETATM   96  O12 UNL     1      -6.236  -1.431   7.234  1.00  0.00           O  
HETATM   97  N22 UNL     1      -5.739   0.568   6.141  1.00  0.00           N  
HETATM   98  C64 UNL     1      -7.101   0.827   5.697  1.00  0.00           C  
HETATM   99  C65 UNL     1      -7.112   2.063   4.858  1.00  0.00           C  
HETATM  100  C66 UNL     1      -6.624   3.316   5.483  1.00  0.00           C  
HETATM  101  C67 UNL     1      -7.350   3.810   6.676  1.00  0.00           C  
HETATM  102  C68 UNL     1      -6.513   4.450   4.462  1.00  0.00           C  
HETATM  103  C69 UNL     1      -7.433  -0.367   4.814  1.00  0.00           C  
HETATM  104  N23 UNL     1      -8.699  -0.479   4.189  1.00  0.00           N  
HETATM  105  O13 UNL     1      -6.565  -1.247   4.655  1.00  0.00           O  
HETATM  106  H1  UNL     1       5.113   2.155  -0.429  1.00  0.00           H  
HETATM  107  H2  UNL     1       6.050   1.054  -1.439  1.00  0.00           H  
HETATM  108  H3  UNL     1       6.849   1.697  -0.008  1.00  0.00           H  
HETATM  109  H4  UNL     1       6.115  -0.127   1.138  1.00  0.00           H  
HETATM  110  H5  UNL     1       5.266  -0.718  -0.376  1.00  0.00           H  
HETATM  111  H6  UNL     1       3.297   0.807   0.421  1.00  0.00           H  
HETATM  112  H7  UNL     1       5.263   2.006   1.696  1.00  0.00           H  
HETATM  113  H8  UNL     1       4.735   1.017   3.059  1.00  0.00           H  
HETATM  114  H9  UNL     1       3.583   2.195   2.175  1.00  0.00           H  
HETATM  115  H10 UNL     1       4.601  -1.279   2.244  1.00  0.00           H  
HETATM  116  H11 UNL     1       3.834  -2.947   0.830  1.00  0.00           H  
HETATM  117  H12 UNL     1       3.732  -3.571  -1.749  1.00  0.00           H  
HETATM  118  H13 UNL     1       2.242  -3.899   0.037  1.00  0.00           H  
HETATM  119  H14 UNL     1       1.755  -4.683  -1.488  1.00  0.00           H  
HETATM  120  H15 UNL     1       0.072  -2.767  -1.836  1.00  0.00           H  
HETATM  121  H16 UNL     1       0.674  -2.010  -0.287  1.00  0.00           H  
HETATM  122  H17 UNL     1      -0.143  -3.953   0.976  1.00  0.00           H  
HETATM  123  H18 UNL     1      -1.455  -3.218   0.030  1.00  0.00           H  
HETATM  124  H19 UNL     1      -0.264  -5.170  -1.686  1.00  0.00           H  
HETATM  125  H20 UNL     1      -2.022  -8.057  -0.480  1.00  0.00           H  
HETATM  126  H21 UNL     1      -2.729  -5.182   1.364  1.00  0.00           H  
HETATM  127  H22 UNL     1      -3.715  -6.077   0.180  1.00  0.00           H  
HETATM  128  H23 UNL     1       2.611  -1.269  -3.100  1.00  0.00           H  
HETATM  129  H24 UNL     1       1.395  -1.141  -4.846  1.00  0.00           H  
HETATM  130  H25 UNL     1       1.539  -3.700  -6.471  1.00  0.00           H  
HETATM  131  H26 UNL     1       1.193  -2.090  -7.176  1.00  0.00           H  
HETATM  132  H27 UNL     1       3.548  -1.358  -6.269  1.00  0.00           H  
HETATM  133  H28 UNL     1       3.512  -2.564  -7.555  1.00  0.00           H  
HETATM  134  H29 UNL     1       5.183  -3.080  -5.989  1.00  0.00           H  
HETATM  135  H30 UNL     1       4.170  -3.049  -4.566  1.00  0.00           H  
HETATM  136  H31 UNL     1       3.190  -5.052  -6.470  1.00  0.00           H  
HETATM  137  H32 UNL     1       4.665  -7.359  -3.978  1.00  0.00           H  
HETATM  138  H33 UNL     1       6.772  -5.984  -5.510  1.00  0.00           H  
HETATM  139  H34 UNL     1       6.481  -4.806  -4.201  1.00  0.00           H  
HETATM  140  H35 UNL     1      -0.703  -3.152  -5.490  1.00  0.00           H  
HETATM  141  H36 UNL     1      -2.669  -0.830  -6.025  1.00  0.00           H  
HETATM  142  H37 UNL     1      -3.020  -2.875  -4.384  1.00  0.00           H  
HETATM  143  H38 UNL     1      -3.040  -1.689  -3.086  1.00  0.00           H  
HETATM  144  H39 UNL     1      -5.112  -1.740  -5.314  1.00  0.00           H  
HETATM  145  H40 UNL     1      -4.896  -2.807  -2.427  1.00  0.00           H  
HETATM  146  H41 UNL     1      -6.474  -2.642  -3.283  1.00  0.00           H  
HETATM  147  H42 UNL     1      -5.217  -3.716  -3.991  1.00  0.00           H  
HETATM  148  H43 UNL     1      -5.022  -0.192  -2.665  1.00  0.00           H  
HETATM  149  H44 UNL     1      -5.335   0.451  -4.367  1.00  0.00           H  
HETATM  150  H45 UNL     1      -6.476  -0.622  -3.565  1.00  0.00           H  
HETATM  151  H46 UNL     1      -3.155   0.721  -3.617  1.00  0.00           H  
HETATM  152  H47 UNL     1      -2.448   3.532  -6.008  1.00  0.00           H  
HETATM  153  H48 UNL     1      -2.229   4.819  -4.084  1.00  0.00           H  
HETATM  154  H49 UNL     1      -1.942   3.455  -3.004  1.00  0.00           H  
HETATM  155  H50 UNL     1      -4.291   5.107  -5.302  1.00  0.00           H  
HETATM  156  H51 UNL     1      -6.740   5.207  -4.815  1.00  0.00           H  
HETATM  157  H52 UNL     1      -7.751   3.948  -3.035  1.00  0.00           H  
HETATM  158  H53 UNL     1      -6.274   2.466  -1.612  1.00  0.00           H  
HETATM  159  H54 UNL     1      -3.913   2.351  -2.051  1.00  0.00           H  
HETATM  160  H55 UNL     1       0.072   2.532  -5.114  1.00  0.00           H  
HETATM  161  H56 UNL     1       1.629   5.306  -6.718  1.00  0.00           H  
HETATM  162  H57 UNL     1       1.853   5.453  -4.934  1.00  0.00           H  
HETATM  163  H58 UNL     1       1.738   2.598  -5.644  1.00  0.00           H  
HETATM  164  H59 UNL     1       3.906   1.510  -4.982  1.00  0.00           H  
HETATM  165  H60 UNL     1       3.924   1.689  -6.745  1.00  0.00           H  
HETATM  166  H61 UNL     1       6.208   1.865  -6.713  1.00  0.00           H  
HETATM  167  H62 UNL     1       8.490   3.418  -4.187  1.00  0.00           H  
HETATM  168  H63 UNL     1       9.279   3.776  -6.333  1.00  0.00           H  
HETATM  169  H64 UNL     1       8.075   2.832  -6.983  1.00  0.00           H  
HETATM  170  H65 UNL     1       8.202   1.001  -6.041  1.00  0.00           H  
HETATM  171  H66 UNL     1       9.700   1.622  -5.293  1.00  0.00           H  
HETATM  172  H67 UNL     1       6.604  -0.278  -4.856  1.00  0.00           H  
HETATM  173  H68 UNL     1       6.236  -1.825  -3.088  1.00  0.00           H  
HETATM  174  H69 UNL     1       8.327  -2.174  -0.088  1.00  0.00           H  
HETATM  175  H70 UNL     1       9.686  -0.421  -1.013  1.00  0.00           H  
HETATM  176  H71 UNL     1      10.097   1.212  -2.884  1.00  0.00           H  
HETATM  177  H72 UNL     1       2.762   0.413   4.153  1.00  0.00           H  
HETATM  178  H73 UNL     1       0.171  -0.689   3.434  1.00  0.00           H  
HETATM  179  H74 UNL     1       1.069   0.434   6.185  1.00  0.00           H  
HETATM  180  H75 UNL     1      -0.591   0.007   5.685  1.00  0.00           H  
HETATM  181  H76 UNL     1      -0.190   2.387   5.661  1.00  0.00           H  
HETATM  182  H77 UNL     1       1.095   2.234   4.463  1.00  0.00           H  
HETATM  183  H78 UNL     1      -1.073   3.070   3.627  1.00  0.00           H  
HETATM  184  H79 UNL     1      -1.926   1.615   4.168  1.00  0.00           H  
HETATM  185  H80 UNL     1      -1.295   0.618   2.105  1.00  0.00           H  
HETATM  186  H81 UNL     1       1.638   3.480   1.430  1.00  0.00           H  
HETATM  187  H82 UNL     1       1.294   1.862  -0.212  1.00  0.00           H  
HETATM  188  H83 UNL     1       0.101   0.593   0.017  1.00  0.00           H  
HETATM  189  H84 UNL     1      -0.324   2.147  -0.405  1.00  0.00           H  
HETATM  190  H85 UNL     1       0.884  -4.666   5.530  1.00  0.00           H  
HETATM  191  H86 UNL     1       0.092  -4.070   7.001  1.00  0.00           H  
HETATM  192  H87 UNL     1      -1.938  -4.950   6.378  1.00  0.00           H  
HETATM  193  H88 UNL     1      -1.078  -5.722   4.980  1.00  0.00           H  
HETATM  194  H89 UNL     1      -3.066  -3.838   4.639  1.00  0.00           H  
HETATM  195  H90 UNL     1      -1.549  -3.928   3.563  1.00  0.00           H  
HETATM  196  H91 UNL     1      -1.606  -1.669   4.348  1.00  0.00           H  
HETATM  197  H92 UNL     1      -3.360  -0.675   5.344  1.00  0.00           H  
HETATM  198  H93 UNL     1      -3.999  -1.638   8.132  1.00  0.00           H  
HETATM  199  H94 UNL     1      -2.584  -0.013   8.838  1.00  0.00           H  
HETATM  200  H95 UNL     1      -4.223   0.565   9.115  1.00  0.00           H  
HETATM  201  H96 UNL     1      -2.555   1.632   6.810  1.00  0.00           H  
HETATM  202  H97 UNL     1      -4.116   2.262   7.407  1.00  0.00           H  
HETATM  203  H98 UNL     1      -3.288   2.648   9.653  1.00  0.00           H  
HETATM  204  H99 UNL     1      -2.400   3.567   8.407  1.00  0.00           H  
HETATM  205  HA0 UNL     1      -0.909   2.761  10.078  1.00  0.00           H  
HETATM  206  HA1 UNL     1      -1.465   1.098   9.956  1.00  0.00           H  
HETATM  207  HA2 UNL     1      -0.204   0.812   8.167  1.00  0.00           H  
HETATM  208  HA3 UNL     1       0.577   2.261   8.607  1.00  0.00           H  
HETATM  209  HA4 UNL     1      -5.024   1.240   5.795  1.00  0.00           H  
HETATM  210  HA5 UNL     1      -7.821   0.741   6.505  1.00  0.00           H  
HETATM  211  HA6 UNL     1      -8.209   2.245   4.604  1.00  0.00           H  
HETATM  212  HA7 UNL     1      -6.658   1.881   3.849  1.00  0.00           H  
HETATM  213  HA8 UNL     1      -5.567   3.114   5.826  1.00  0.00           H  
HETATM  214  HA9 UNL     1      -6.990   4.877   6.837  1.00  0.00           H  
HETATM  215  HB0 UNL     1      -7.019   3.275   7.610  1.00  0.00           H  
HETATM  216  HB1 UNL     1      -8.434   3.876   6.599  1.00  0.00           H  
HETATM  217  HB2 UNL     1      -7.534   4.792   4.229  1.00  0.00           H  
HETATM  218  HB3 UNL     1      -5.984   4.095   3.545  1.00  0.00           H  
HETATM  219  HB4 UNL     1      -5.930   5.278   4.923  1.00  0.00           H  
HETATM  220  HB5 UNL     1      -8.804  -0.626   3.165  1.00  0.00           H  
HETATM  221  HB6 UNL     1      -9.588  -0.416   4.745  1.00  0.00           H  
CONECT    1    2  106  107  108
CONECT    2    3  109  110
CONECT    3    4    5  111
CONECT    4  112  113  114
CONECT    5    6   68  115
CONECT    6    7  116
CONECT    7    8    8    9
CONECT    9   10   17  117
CONECT   10   11  118  119
CONECT   11   12  120  121
CONECT   12   13  122  123
CONECT   13   14  124
CONECT   14   15   15   16
CONECT   15  125
CONECT   16  126  127
CONECT   17   18  128
CONECT   18   19   19   20
CONECT   20   21   28  129
CONECT   21   22  130  131
CONECT   22   23  132  133
CONECT   23   24  134  135
CONECT   24   25  136
CONECT   25   26   26   27
CONECT   26  137
CONECT   27  138  139
CONECT   28   29  140
CONECT   29   30   30   31
CONECT   31   32   36  141
CONECT   32   33  142  143
CONECT   33   34   35  144
CONECT   34  145  146  147
CONECT   35  148  149  150
CONECT   36   37  151
CONECT   37   38   38   39
CONECT   39   40   47  152
CONECT   40   41  153  154
CONECT   41   42   42   46
CONECT   42   43  155
CONECT   43   44   44  156
CONECT   44   45  157
CONECT   45   46   46  158
CONECT   46  159
CONECT   47   48  160
CONECT   48   49   49   50
CONECT   50   51  161  162
CONECT   51   52  163
CONECT   52   53   53   54
CONECT   54   55  164  165
CONECT   55   56  166
CONECT   56   57   57   58
CONECT   58   59   60  167
CONECT   59  168  169
CONECT   60   61  170  171
CONECT   61   62   62   67
CONECT   62   63  172
CONECT   63   64   64  173
CONECT   64   65   66
CONECT   65  174
CONECT   66   67   67  175
CONECT   67  176
CONECT   68   69   69   70
CONECT   70   71  177
CONECT   71   72   79  178
CONECT   72   73  179  180
CONECT   73   74  181  182
CONECT   74   75  183  184
CONECT   75   76  185
CONECT   76   77   77   78
CONECT   77  186
CONECT   78  187  188  189
CONECT   79   80   80   81
CONECT   81   82   85
CONECT   82   83  190  191
CONECT   83   84  192  193
CONECT   84   85  194  195
CONECT   85   86  196
CONECT   86   87   87   88
CONECT   88   89  197
CONECT   89   90   95  198
CONECT   90   91  199  200
CONECT   91   92  201  202
CONECT   92   93  203  204
CONECT   93   94  205  206
CONECT   94  207  208
CONECT   95   96   96   97
CONECT   97   98  209
CONECT   98   99  103  210
CONECT   99  100  211  212
CONECT  100  101  102  213
CONECT  101  214  215  216
CONECT  102  217  218  219
CONECT  103  104  105  105
CONECT  104  220  221
END
Download

SMILES for HMDB0012935 (Dynorphin A)

CCC(C)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](CCCNC([NH3+])=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
Download

INCHI for HMDB0012935 (Dynorphin A)

InChI=1S/C69H115N23O13/c1-7-41(6)56(65(104)88-49(22-15-31-81-69(77)78)66(105)92-32-16-23-53(92)64(103)87-46(19-11-12-28-70)60(99)89-50(57(72)96)33-39(2)3)91-61(100)48(21-14-30-80-68(75)76)85-59(98)47(20-13-29-79-67(73)74)86-62(101)51(34-40(4)5)90-63(102)52(36-42-17-9-8-10-18-42)84-55(95)38-82-54(94)37-83-58(97)45(71)35-43-24-26-44(93)27-25-43/h8-10,17-18,24-27,39-41,45-53,56,93H,7,11-16,19-23,28-38,70-71H2,1-6H3,(H2,72,96)(H,82,94)(H,83,97)(H,84,95)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,99)(H,90,102)(H,91,100)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/p+1/t41?,45-,46+,47-,48-,49-,50+,51-,52-,53+,56+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Dynorphin a 1-17HMDB
Tyr-gly-gly-phe-leu-arg-arg-ile-arg-pro-lys-leu-lys-TRP-asp-asn-GLNHMDB
Chemical FormulaC69H116N23O13
Average Molecular Weight1475.8056
Monoisotopic Molecular Weight1474.912295913
IUPAC Name(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-5-[(azaniumylmethanimidoyl)amino]pentanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-3-methylbutyl]hexanamide
Traditional Name(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-5-[(ammoniomethanimidoyl)amino]pentanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-3-methylbutyl]hexanamide
CAS Registry Number80448-90-4
SMILES
CCC(C)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](CCCNC([NH3+])=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChI Identifier
InChI=1S/C69H115N23O13/c1-7-41(6)56(65(104)88-49(22-15-31-81-69(77)78)66(105)92-32-16-23-53(92)64(103)87-46(19-11-12-28-70)60(99)89-50(57(72)96)33-39(2)3)91-61(100)48(21-14-30-80-68(75)76)85-59(98)47(20-13-29-79-67(73)74)86-62(101)51(34-40(4)5)90-63(102)52(36-42-17-9-8-10-18-42)84-55(95)38-82-54(94)37-83-58(97)45(71)35-43-24-26-44(93)27-25-43/h8-10,17-18,24-27,39-41,45-53,56,93H,7,11-16,19-23,28-38,70-71H2,1-6H3,(H2,72,96)(H,82,94)(H,83,97)(H,84,95)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,99)(H,90,102)(H,91,100)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/p+1/t41?,45-,46+,47-,48-,49-,50+,51-,52-,53+,56+/m1/s1
InChI KeyZIHYAUCIMOSJIH-QGLXRRFISA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Alpha peptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Isoleucine or derivatives
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Proline or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine-2-carboxamide
  • Pyrrolidine carboxylic acid or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Phenol
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Amino acid or derivatives
  • Primary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Guanidine
  • Carboximidamide
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Primary amine
  • Amine
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP-0.62ALOGPS
logP-4.9ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)9.43ChemAxon
pKa (Strongest Basic)12.37ChemAxon
Physiological Charge5ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count23ChemAxon
Polar Surface Area613.99 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity432.34 m³·mol⁻¹ChemAxon
Polarizability159.41 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+386.8930932474
DeepCCS[M-H]-385.23730932474
DeepCCS[M-2H]-419.27230932474
DeepCCS[M+Na]+393.04730932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.-2.94 minutes32390414
Predicted by Siyang on May 30, 202218.1375 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.6 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid618.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1726.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid152.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid265.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid221.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid187.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid544.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid574.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1929.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1260.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid653.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1423.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid355.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid506.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate605.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1261.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water136.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 10V, Positive-QTOFsplash10-0gvx-1941311001-421d595c2f8c57563a652017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 20V, Positive-QTOFsplash10-000l-4940211101-64ca770c84306903bd642017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 40V, Positive-QTOFsplash10-000l-2920000000-aa4002169b5b6cb0d2b32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 10V, Positive-QTOFsplash10-0g4i-0000900043-59e9fd2a6f545481550d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 20V, Positive-QTOFsplash10-08fr-3102976122-3cb14790e08af0b9d6792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 40V, Positive-QTOFsplash10-03di-2902100300-7d01bd70e264dae9f2702021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Cerebrospinal Fluid (CSF)
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Cerebrospinal Fluid (CSF)Detected and Quantified0.00002790 +/- 0.000009766 uMNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Cerebrospinal Fluid (CSF)Detected and Quantified0.0000143 +/- 0.0000009 uMNot SpecifiedNot Specifiedfibromyalgia details
Cerebrospinal Fluid (CSF)Detected and Quantified0.00001674 +/- 0.000006976 uMAdult (>18 years old)Not SpecifiedAlzheimer's disease details
Associated Disorders and Diseases
Disease References
Fibromyalgia
  1. Vaeroy H, Nyberg F, Terenius L: No evidence for endorphin deficiency in fibromyalgia following investigation of cerebrospinal fluid (CSF) dynorphin A and Met-enkephalin-Arg6-Phe7. Pain. 1991 Aug;46(2):139-43. [PubMed:1684241 ]
Alzheimer's disease
  1. Sunderland T, Berrettini WH, Molchan SE, Lawlor BA, Martinez RA, Vitiello B, Tariot PN, Cohen RM: Reduced cerebrospinal fluid dynorphin A1-8 in Alzheimer's disease. Biol Psychiatry. 1991 Jul 1;30(1):81-7. [PubMed:1716470 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029215
KNApSAcK IDNot Available
Chemspider ID30776662
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDynorphin A
METLIN IDNot Available
PubChem Compound53481554
PDB IDNot Available
ChEBI ID4727
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available