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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:35 UTC

HMDB ID

HMDB0014357

Secondary Accession Numbers

HMDB14357

Metabolite Identification

Common Name

Remikiren

Description

Remikiren, also known as ro 42-5892, belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Remikiren.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

212
  Mrv0541 02231214312D          

 44 47  0  0  1  0            999 V2000
    6.3799    1.9668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -2.9787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6857   -2.4358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.3168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.9207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -1.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732   -3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 15  2  1  6  0  0  0
 16  3  1  1  0  0  0
  4 25  2  0  0  0  0
  7 31  2  0  0  0  0
 17  8  1  6  0  0  0
  8 25  1  0  0  0  0
 26  9  1  1  0  0  0
  9 31  1  0  0  0  0
 10 33  1  0  0  0  0
 10 41  1  0  0  0  0
 11 38  1  0  0  0  0
 11 41  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  6  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0014357
     RDKit          3D
Remikiren
 94 97  0  0  0  0  0  0  0  0999 V2000
    7.3439    1.0461    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2200   -0.1968   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632   -1.3762    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6292   -0.3998   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -0.1356   -1.2142 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.3616   -1.3419   -2.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291    1.0395   -2.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -0.0949   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    0.7484   -0.3025 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2773    0.8096    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    1.1635    2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    2.5079    2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    2.8729    3.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447    1.9073    4.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6901    0.5957    3.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.2034    2.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.7480   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    1.8334   -1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.4252   -1.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -0.3403   -1.6769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0757   -1.1138   -2.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -2.5448   -2.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -3.2975   -4.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -4.5635   -3.8478 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024   -4.6582   -2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -3.4119   -1.9798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -0.6534   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3582    0.1065   -0.9259 N   0  0  0  0  0  0  0  0  0  0  0  0
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 44 94  1  0
M  END

212
  Mrv0541 02231214312D          

 44 47  0  0  1  0            999 V2000
    6.3799    1.9668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -2.9787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8075    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5220   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.9524    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 15  2  1  6  0  0  0
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  4 25  2  0  0  0  0
  7 31  2  0  0  0  0
 17  8  1  6  0  0  0
  8 25  1  0  0  0  0
 26  9  1  1  0  0  0
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 33 38  2  0  0  0  0
 37 39  2  0  0  0  0
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 39 42  1  0  0  0  0
 40 43  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014357

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28-,29+,30-/m0/s1

> <INCHI_KEY>
UXIGZRQVLGFTOU-PUNKFERVSA-N

> <FORMULA>
C33H50N4O6S

> <MOLECULAR_WEIGHT>
630.838

> <EXACT_MASS>
630.345106042

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.66935288867195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-benzyl-3-(2-methylpropane-2-sulfonyl)propanamido]-N-[(2R,3S,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-3-(1H-imidazol-5-yl)propanamide

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.3680428553333313

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.924078501455423

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.323535355459672

> <JCHEM_PKA_STRONGEST_BASIC>
6.743018412630483

> <JCHEM_POLAR_SURFACE_AREA>
161.47999999999996

> <JCHEM_REFRACTIVITY>
169.59929999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
remikiren

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014357
     RDKit          3D
Remikiren
 94 97  0  0  0  0  0  0  0  0999 V2000
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 44 94  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 212                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      11.909   3.671   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       3.907   0.591   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.908   1.361   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.242   0.591   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.139   2.338   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.576   4.442   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.576   1.361   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       7.908  -1.719   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      11.909  -0.949   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      12.070  -5.560   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      14.347  -4.547   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.241   2.901   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.011   4.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.471   4.235   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.241   1.361   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.574   0.591   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.574  -0.949   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.241  -3.259   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.241  -1.719   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.907  -4.029   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.574  -4.029   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.907  -5.569   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.574  -5.569   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.241  -6.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.242  -0.949   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.576  -1.719   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.576  -3.259   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.243   1.361   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.243   2.901   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.679   5.005   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.909   0.591   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.577   0.591   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.909  -4.029   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.013   4.235   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.346   5.775   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.449   6.339   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.910   1.361   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.316  -3.402   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.244   0.591   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.910   2.901   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.577  -5.881   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.578   1.361   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.244   3.671   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.578   2.901   0.000  0.00  0.00           C+0
CONECT    1    5    6   29   30                                             
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   25                                                            
CONECT    5    1                                                            
CONECT    6    1                                                            
CONECT    7   31                                                            
CONECT    8   17   25                                                       
CONECT    9   26   31                                                       
CONECT   10   33   41                                                       
CONECT   11   38   41                                                       
CONECT   12   13   14   15                                                  
CONECT   13   12   14                                                       
CONECT   14   12   13                                                       
CONECT   15    2   12   16                                                  
CONECT   16    3   15   17                                                  
CONECT   17    8   16   19                                                  
CONECT   18   19   20   21                                                  
CONECT   19   17   18                                                       
CONECT   20   18   22                                                       
CONECT   21   18   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   24                                                       
CONECT   24   22   23                                                       
CONECT   25    4    8   26                                                  
CONECT   26    9   25   27                                                  
CONECT   27   26   33                                                       
CONECT   28   29   31   32                                                  
CONECT   29    1   28                                                       
CONECT   30    1   34   35   36                                             
CONECT   31    7    9   28                                                  
CONECT   32   28   37                                                       
CONECT   33   10   27   38                                                  
CONECT   34   30                                                            
CONECT   35   30                                                            
CONECT   36   30                                                            
CONECT   37   32   39   40                                                  
CONECT   38   11   33                                                       
CONECT   39   37   42                                                       
CONECT   40   37   43                                                       
CONECT   41   10   11                                                       
CONECT   42   39   44                                                       
CONECT   43   40   44                                                       
CONECT   44   42   43                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0014357
HETATM    1  C1  UNL     1       7.344   1.046   0.840  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.220  -0.197  -0.001  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.063  -1.376   0.953  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.629  -0.400  -0.612  1.00  0.00           C  
HETATM    5  S1  UNL     1       6.010  -0.136  -1.214  1.00  0.00           S  
HETATM    6  O1  UNL     1       6.362  -1.342  -2.176  1.00  0.00           O  
HETATM    7  O2  UNL     1       6.429   1.039  -2.174  1.00  0.00           O  
HETATM    8  C5  UNL     1       4.341  -0.095  -1.016  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.434   0.748  -0.302  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.277   0.810   1.136  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.247   1.163   2.124  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.524   2.508   2.427  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.349   2.873   3.451  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.945   1.907   4.230  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.690   0.596   3.952  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.865   0.203   2.927  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.037   0.748  -0.949  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.601   1.833  -1.372  1.00  0.00           O  
HETATM   19  N1  UNL     1       1.256  -0.425  -1.069  1.00  0.00           N  
HETATM   20  C15 UNL     1      -0.023  -0.340  -1.677  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.076  -1.114  -2.952  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.176  -2.545  -2.922  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.107  -3.297  -4.123  1.00  0.00           C  
HETATM   24  N2  UNL     1       0.370  -4.564  -3.848  1.00  0.00           N  
HETATM   25  C19 UNL     1       0.602  -4.658  -2.536  1.00  0.00           C  
HETATM   26  N3  UNL     1       0.480  -3.412  -1.980  1.00  0.00           N  
HETATM   27  C20 UNL     1      -1.185  -0.653  -0.807  1.00  0.00           C  
HETATM   28  O4  UNL     1      -1.093  -1.589   0.015  1.00  0.00           O  
HETATM   29  N4  UNL     1      -2.358   0.106  -0.926  1.00  0.00           N  
HETATM   30  C21 UNL     1      -3.582  -0.137  -0.111  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.763  -0.241  -0.974  1.00  0.00           C  
HETATM   32  C23 UNL     1      -5.131   0.848  -1.890  1.00  0.00           C  
HETATM   33  C24 UNL     1      -6.376   0.431  -2.662  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.540   0.376  -1.737  1.00  0.00           C  
HETATM   35  C26 UNL     1      -7.816   1.652  -1.025  1.00  0.00           C  
HETATM   36  C27 UNL     1      -6.641   2.461  -0.623  1.00  0.00           C  
HETATM   37  C28 UNL     1      -5.390   2.212  -1.375  1.00  0.00           C  
HETATM   38  C29 UNL     1      -3.527   0.715   1.061  1.00  0.00           C  
HETATM   39  O5  UNL     1      -2.297   0.360   1.742  1.00  0.00           O  
HETATM   40  C30 UNL     1      -4.544   0.584   2.146  1.00  0.00           C  
HETATM   41  O6  UNL     1      -4.151   1.591   3.109  1.00  0.00           O  
HETATM   42  C31 UNL     1      -4.616  -0.717   2.828  1.00  0.00           C  
HETATM   43  C32 UNL     1      -4.981  -2.036   2.190  1.00  0.00           C  
HETATM   44  C33 UNL     1      -5.994  -1.329   3.046  1.00  0.00           C  
HETATM   45  H1  UNL     1       7.477   0.800   1.887  1.00  0.00           H  
HETATM   46  H2  UNL     1       8.316   1.591   0.572  1.00  0.00           H  
HETATM   47  H3  UNL     1       6.540   1.759   0.635  1.00  0.00           H  
HETATM   48  H4  UNL     1       6.003  -1.730   0.931  1.00  0.00           H  
HETATM   49  H5  UNL     1       7.708  -2.188   0.591  1.00  0.00           H  
HETATM   50  H6  UNL     1       7.403  -1.088   1.959  1.00  0.00           H  
HETATM   51  H7  UNL     1       8.695  -1.341  -1.163  1.00  0.00           H  
HETATM   52  H8  UNL     1       8.918   0.457  -1.240  1.00  0.00           H  
HETATM   53  H9  UNL     1       9.314  -0.424   0.250  1.00  0.00           H  
HETATM   54  H10 UNL     1       4.029  -1.233  -0.788  1.00  0.00           H  
HETATM   55  H11 UNL     1       3.900  -0.127  -2.132  1.00  0.00           H  
HETATM   56  H12 UNL     1       3.779   1.854  -0.633  1.00  0.00           H  
HETATM   57  H13 UNL     1       2.813  -0.224   1.503  1.00  0.00           H  
HETATM   58  H14 UNL     1       2.328   1.462   1.391  1.00  0.00           H  
HETATM   59  H15 UNL     1       4.042   3.259   1.795  1.00  0.00           H  
HETATM   60  H16 UNL     1       5.501   3.936   3.605  1.00  0.00           H  
HETATM   61  H17 UNL     1       6.596   2.229   5.039  1.00  0.00           H  
HETATM   62  H18 UNL     1       6.158  -0.176   4.565  1.00  0.00           H  
HETATM   63  H19 UNL     1       4.662  -0.842   2.704  1.00  0.00           H  
HETATM   64  H20 UNL     1       1.659  -1.292  -0.698  1.00  0.00           H  
HETATM   65  H21 UNL     1      -0.122   0.760  -2.003  1.00  0.00           H  
HETATM   66  H22 UNL     1       0.695  -0.674  -3.670  1.00  0.00           H  
HETATM   67  H23 UNL     1      -1.047  -0.876  -3.478  1.00  0.00           H  
HETATM   68  H24 UNL     1      -0.121  -2.913  -5.094  1.00  0.00           H  
HETATM   69  H25 UNL     1       0.846  -5.586  -2.024  1.00  0.00           H  
HETATM   70  H26 UNL     1       0.627  -3.297  -0.976  1.00  0.00           H  
HETATM   71  H27 UNL     1      -2.386   0.886  -1.611  1.00  0.00           H  
HETATM   72  H28 UNL     1      -3.364  -1.199   0.281  1.00  0.00           H  
HETATM   73  H29 UNL     1      -5.688  -0.455  -0.352  1.00  0.00           H  
HETATM   74  H30 UNL     1      -4.654  -1.191  -1.580  1.00  0.00           H  
HETATM   75  H31 UNL     1      -4.347   0.987  -2.711  1.00  0.00           H  
HETATM   76  H32 UNL     1      -6.263  -0.549  -3.163  1.00  0.00           H  
HETATM   77  H33 UNL     1      -6.576   1.253  -3.391  1.00  0.00           H  
HETATM   78  H34 UNL     1      -7.571  -0.507  -1.059  1.00  0.00           H  
HETATM   79  H35 UNL     1      -8.448   0.197  -2.410  1.00  0.00           H  
HETATM   80  H36 UNL     1      -8.365   1.369  -0.075  1.00  0.00           H  
HETATM   81  H37 UNL     1      -8.586   2.259  -1.578  1.00  0.00           H  
HETATM   82  H38 UNL     1      -6.930   3.548  -0.840  1.00  0.00           H  
HETATM   83  H39 UNL     1      -6.509   2.503   0.500  1.00  0.00           H  
HETATM   84  H40 UNL     1      -4.529   2.703  -0.878  1.00  0.00           H  
HETATM   85  H41 UNL     1      -5.490   2.858  -2.330  1.00  0.00           H  
HETATM   86  H42 UNL     1      -3.316   1.804   0.842  1.00  0.00           H  
HETATM   87  H43 UNL     1      -2.461  -0.344   2.385  1.00  0.00           H  
HETATM   88  H44 UNL     1      -5.572   0.871   1.840  1.00  0.00           H  
HETATM   89  H45 UNL     1      -4.335   1.224   4.012  1.00  0.00           H  
HETATM   90  H46 UNL     1      -3.916  -0.799   3.737  1.00  0.00           H  
HETATM   91  H47 UNL     1      -4.472  -2.938   2.648  1.00  0.00           H  
HETATM   92  H48 UNL     1      -5.158  -2.146   1.136  1.00  0.00           H  
HETATM   93  H49 UNL     1      -6.220  -1.781   4.021  1.00  0.00           H  
HETATM   94  H50 UNL     1      -6.840  -0.862   2.507  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    4    5
CONECT    3   48   49   50
CONECT    4   51   52   53
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8    9   54   55
CONECT    9   10   17   56
CONECT   10   11   57   58
CONECT   11   12   12   16
CONECT   12   13   59
CONECT   13   14   14   60
CONECT   14   15   61
CONECT   15   16   16   62
CONECT   16   63
CONECT   17   18   18   19
CONECT   19   20   64
CONECT   20   21   27   65
CONECT   21   22   66   67
CONECT   22   23   23   26
CONECT   23   24   68
CONECT   24   25   25
CONECT   25   26   69
CONECT   26   70
CONECT   27   28   28   29
CONECT   29   30   71
CONECT   30   31   38   72
CONECT   31   32   73   74
CONECT   32   33   37   75
CONECT   33   34   76   77
CONECT   34   35   78   79
CONECT   35   36   80   81
CONECT   36   37   82   83
CONECT   37   84   85
CONECT   38   39   40   86
CONECT   39   87
CONECT   40   41   42   88
CONECT   41   89
CONECT   42   43   44   90
CONECT   43   44   91   92
CONECT   44   93   94
END

HMDB0014357
     RDKit          3D
Remikiren
 94 97  0  0  0  0  0  0  0  0999 V2000
    7.3439    1.0461    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2200   -0.1968   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632   -1.3762    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6292   -0.3998   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -0.1356   -1.2142 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.3616   -1.3419   -2.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291    1.0395   -2.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -0.0949   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    0.7484   -0.3025 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2773    0.8096    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    1.1635    2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    2.5079    2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    2.8729    3.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447    1.9073    4.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6901    0.5957    3.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.2034    2.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.7480   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    1.8334   -1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.4252   -1.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -0.3403   -1.6769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0757   -1.1138   -2.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -2.5448   -2.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -3.2975   -4.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -4.5635   -3.8478 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024   -4.6582   -2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -3.4119   -1.9798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -0.6534   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929   -1.5886    0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    0.1065   -0.9259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817   -0.1371   -0.1106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7629   -0.2407   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307    0.8475   -1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3761    0.4309   -2.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5398    0.3756   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8160    1.6521   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6409    2.4614   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905    2.2123   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    0.7152    1.0615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2972    0.3597    1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    0.5841    2.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1509    1.5914    3.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -0.7169    2.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -2.0359    2.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9945   -1.3288    3.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4773    0.8004    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3155    1.5910    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5395    1.7594    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0030   -1.7296    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7079   -2.1883    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034   -1.0877    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6953   -1.3408   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9180    0.4569   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3138   -0.4241    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290   -1.2325   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -0.1265   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    1.8544   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.2240    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    1.4622    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    3.2594    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    3.9365    3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5963    2.2294    5.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1585   -0.1758    4.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -0.8421    2.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -1.2921   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222    0.7601   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -0.6739   -3.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -0.8764   -3.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -2.9130   -5.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -5.5859   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -3.2973   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    0.8859   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640   -1.1989    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6881   -0.4554   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -1.1907   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    0.9866   -2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2633   -0.5495   -3.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763    1.2527   -3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5707   -0.5070   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4475    0.1967   -2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3655    1.3689   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5858    2.2594   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9300    3.5481   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090    2.5033    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5287    2.7026   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4898    2.8579   -2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161    1.8043    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -0.3437    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5723    0.8707    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353    1.2244    4.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158   -0.7995    3.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719   -2.9375    2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   -2.1458    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2196   -1.7814    4.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8395   -0.8623    2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
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 23 24  1  0
 24 25  2  0
 25 26  1  0
 20 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
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 16 11  1  0
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 37 32  1  0
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  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  4 53  1  0
  8 54  1  0
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  9 56  1  6
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 37 85  1  0
 38 86  1  6
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 40 88  1  6
 41 89  1  0
 42 90  1  0
 43 91  1  0
 43 92  1  0
 44 93  1  0
 44 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ro 42-5892	HMDB
(S)-alpha-((S)-alpha-((t-Butylsulfonyl)methyl)hydrocinnamamido)-N-((1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl)imidazole-4-propionamide	HMDB
(2S)-2-{[(2R)-2-benzyl-1-hydroxy-3-(2-methylpropane-2-sulfonyl)propylidene]amino}-N-[(2R,3S,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-3-(1H-imidazol-5-yl)propanimidate	HMDB
(2S)-2-{[(2R)-2-benzyl-1-hydroxy-3-(2-methylpropane-2-sulphonyl)propylidene]amino}-N-[(2R,3S,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-3-(1H-imidazol-5-yl)propanimidate	HMDB
(2S)-2-{[(2R)-2-benzyl-1-hydroxy-3-(2-methylpropane-2-sulphonyl)propylidene]amino}-N-[(2R,3S,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-3-(1H-imidazol-5-yl)propanimidic acid	HMDB
Remikiren	MeSH

Chemical Formula

C₃₃H₅₀N₄O₆S

Average Molecular Weight

630.838

Monoisotopic Molecular Weight

630.345106042

IUPAC Name

(2S)-2-[(2R)-2-benzyl-3-(2-methylpropane-2-sulfonyl)propanamido]-N-[(2R,3S,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-3-(1H-imidazol-5-yl)propanamide

Traditional Name

remikiren

CAS Registry Number

126222-34-2

SMILES

CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1

InChI Identifier

InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28-,29+,30-/m0/s1

InChI Key

UXIGZRQVLGFTOU-PUNKFERVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Sulfone
Sulfonyl
1,2-diol
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0014357)

Source

Exogenous

Exogenous (HMDB: HMDB0014357)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.021 g/L	Not Available
LogP	3.9	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	2.42	ALOGPS
logP	2.37	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.32	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.48 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	169.6 m³·mol⁻¹	ChemAxon
Polarizability	68.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	245.801	30932474
DeepCCS	[M-H]-	243.976	30932474
DeepCCS	[M-2H]-	277.837	30932474
DeepCCS	[M+Na]+	251.703	30932474
AllCCS	[M+H]+	244.6	32859911
AllCCS	[M+H-H2O]+	243.8	32859911
AllCCS	[M+NH4]+	245.3	32859911
AllCCS	[M+Na]+	245.4	32859911
AllCCS	[M-H]-	222.0	32859911
AllCCS	[M+Na-2H]-	225.4	32859911
AllCCS	[M+HCOO]-	229.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	7.12 minutes	32390414
Predicted by Siyang on May 30, 2022	14.1671 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.5 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	101.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3004.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	150.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	220.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	206.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	493.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	535.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	364.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1170.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	639.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1434.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	321.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	403.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	148.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	180.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Remikiren	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1	5956.9	Standard polar	33892256
Remikiren	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1	3208.2	Standard non polar	33892256
Remikiren	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1	5250.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Remikiren,1TMS,isomer #1	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O)C1CC1	4626.7	Semi standard non polar	33892256
Remikiren,1TMS,isomer #2	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O[Si](C)(C)C)C1CC1	4609.4	Semi standard non polar	33892256
Remikiren,1TMS,isomer #3	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1)[Si](C)(C)C	4638.9	Semi standard non polar	33892256
Remikiren,1TMS,isomer #4	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1	4801.0	Semi standard non polar	33892256
Remikiren,1TMS,isomer #5	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N([C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1)[Si](C)(C)C	4569.1	Semi standard non polar	33892256
Remikiren,2TMS,isomer #1	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1CC1	4553.0	Semi standard non polar	33892256
Remikiren,2TMS,isomer #10	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N([C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1)[Si](C)(C)C	4649.9	Semi standard non polar	33892256
Remikiren,2TMS,isomer #2	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O)C1CC1)[Si](C)(C)C	4546.9	Semi standard non polar	33892256
Remikiren,2TMS,isomer #3	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N[C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O)C1CC1	4706.0	Semi standard non polar	33892256
Remikiren,2TMS,isomer #4	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N([C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O)C1CC1)[Si](C)(C)C	4505.9	Semi standard non polar	33892256
Remikiren,2TMS,isomer #5	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O[Si](C)(C)C)C1CC1)[Si](C)(C)C	4543.8	Semi standard non polar	33892256
Remikiren,2TMS,isomer #6	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O[Si](C)(C)C)C1CC1	4695.2	Semi standard non polar	33892256
Remikiren,2TMS,isomer #7	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N([C@H](CC1CCCCC1)[C@H](O)[C@H](O[Si](C)(C)C)C1CC1)[Si](C)(C)C	4500.2	Semi standard non polar	33892256
Remikiren,2TMS,isomer #8	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1)[Si](C)(C)C	4727.5	Semi standard non polar	33892256
Remikiren,2TMS,isomer #9	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N([C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1)[Si](C)(C)C)[Si](C)(C)C	4496.5	Semi standard non polar	33892256
Remikiren,3TMS,isomer #1	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1CC1)[Si](C)(C)C	4505.2	Semi standard non polar	33892256
Remikiren,3TMS,isomer #1	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1CC1)[Si](C)(C)C	4972.5	Standard non polar	33892256
Remikiren,3TMS,isomer #1	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1CC1)[Si](C)(C)C	5871.7	Standard polar	33892256
Remikiren,3TMS,isomer #10	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N([C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1)[Si](C)(C)C)[Si](C)(C)C	4613.2	Semi standard non polar	33892256
Remikiren,3TMS,isomer #10	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N([C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1)[Si](C)(C)C)[Si](C)(C)C	5061.1	Standard non polar	33892256
Remikiren,3TMS,isomer #10	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N([C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1)[Si](C)(C)C)[Si](C)(C)C	6223.7	Standard polar	33892256
Remikiren,3TMS,isomer #2	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N[C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1CC1	4659.5	Semi standard non polar	33892256
Remikiren,3TMS,isomer #2	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N[C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1CC1	5036.7	Standard non polar	33892256
Remikiren,3TMS,isomer #2	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N[C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1CC1	6013.3	Standard polar	33892256
Remikiren,3TMS,isomer #3	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N([C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1CC1)[Si](C)(C)C	4477.3	Semi standard non polar	33892256
Remikiren,3TMS,isomer #3	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N([C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1CC1)[Si](C)(C)C	4980.5	Standard non polar	33892256
Remikiren,3TMS,isomer #3	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N([C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1CC1)[Si](C)(C)C	5865.2	Standard polar	33892256
Remikiren,3TMS,isomer #4	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N[C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O)C1CC1)[Si](C)(C)C	4660.7	Semi standard non polar	33892256
Remikiren,3TMS,isomer #4	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N[C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O)C1CC1)[Si](C)(C)C	5047.8	Standard non polar	33892256
Remikiren,3TMS,isomer #4	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N[C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O)C1CC1)[Si](C)(C)C	6142.5	Standard polar	33892256
Remikiren,3TMS,isomer #5	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N([C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O)C1CC1)[Si](C)(C)C)[Si](C)(C)C	4494.0	Semi standard non polar	33892256
Remikiren,3TMS,isomer #5	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N([C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O)C1CC1)[Si](C)(C)C)[Si](C)(C)C	4979.7	Standard non polar	33892256
Remikiren,3TMS,isomer #5	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N([C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O)C1CC1)[Si](C)(C)C)[Si](C)(C)C	6026.5	Standard polar	33892256
Remikiren,3TMS,isomer #6	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N([C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O)C1CC1)[Si](C)(C)C	4621.6	Semi standard non polar	33892256
Remikiren,3TMS,isomer #6	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N([C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O)C1CC1)[Si](C)(C)C	5049.5	Standard non polar	33892256
Remikiren,3TMS,isomer #6	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N([C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C)[C@H](O)C1CC1)[Si](C)(C)C	6138.0	Standard polar	33892256
Remikiren,3TMS,isomer #7	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O[Si](C)(C)C)C1CC1)[Si](C)(C)C	4664.4	Semi standard non polar	33892256
Remikiren,3TMS,isomer #7	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O[Si](C)(C)C)C1CC1)[Si](C)(C)C	5050.0	Standard non polar	33892256
Remikiren,3TMS,isomer #7	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O[Si](C)(C)C)C1CC1)[Si](C)(C)C	6096.0	Standard polar	33892256
Remikiren,3TMS,isomer #8	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N([C@H](CC1CCCCC1)[C@H](O)[C@H](O[Si](C)(C)C)C1CC1)[Si](C)(C)C)[Si](C)(C)C	4475.7	Semi standard non polar	33892256
Remikiren,3TMS,isomer #8	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N([C@H](CC1CCCCC1)[C@H](O)[C@H](O[Si](C)(C)C)C1CC1)[Si](C)(C)C)[Si](C)(C)C	4985.0	Standard non polar	33892256
Remikiren,3TMS,isomer #8	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N([C@H](CC1CCCCC1)[C@H](O)[C@H](O[Si](C)(C)C)C1CC1)[Si](C)(C)C)[Si](C)(C)C	5964.9	Standard polar	33892256
Remikiren,3TMS,isomer #9	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N([C@H](CC1CCCCC1)[C@H](O)[C@H](O[Si](C)(C)C)C1CC1)[Si](C)(C)C	4613.2	Semi standard non polar	33892256
Remikiren,3TMS,isomer #9	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N([C@H](CC1CCCCC1)[C@H](O)[C@H](O[Si](C)(C)C)C1CC1)[Si](C)(C)C	5054.6	Standard non polar	33892256
Remikiren,3TMS,isomer #9	CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N([C@H](CC1CCCCC1)[C@H](O)[C@H](O[Si](C)(C)C)C1CC1)[Si](C)(C)C	6076.1	Standard polar	33892256
Remikiren,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](CC1CCCCC1)NC(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H](CC1=CC=CC=C1)CS(=O)(=O)C(C)(C)C)[C@H](O)C1CC1	4815.6	Semi standard non polar	33892256
Remikiren,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](C1CC1)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H](CC1=CC=CC=C1)CS(=O)(=O)C(C)(C)C	4791.8	Semi standard non polar	33892256
Remikiren,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](CC1=CC=CC=C1)CS(=O)(=O)C(C)(C)C)[C@@H](CC1=CN=C[NH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1	4848.0	Semi standard non polar	33892256
Remikiren,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=NC=C1C[C@H](NC(=O)[C@@H](CC1=CC=CC=C1)CS(=O)(=O)C(C)(C)C)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1	4991.6	Semi standard non polar	33892256
Remikiren,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H](CC1=CC=CC=C1)CS(=O)(=O)C(C)(C)C)[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1	4768.2	Semi standard non polar	33892256
Remikiren,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](CC1CCCCC1)NC(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H](CC1=CC=CC=C1)CS(=O)(=O)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1CC1	4894.3	Semi standard non polar	33892256
Remikiren,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)CS(=O)(=O)C(C)(C)C)[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1	5059.0	Semi standard non polar	33892256
Remikiren,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]([C@H](O)C1CC1)[C@@H](CC1CCCCC1)N(C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H](CC1=CC=CC=C1)CS(=O)(=O)C(C)(C)C)[Si](C)(C)C(C)(C)C	4868.3	Semi standard non polar	33892256
Remikiren,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](CC1CCCCC1)NC(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)CS(=O)(=O)C(C)(C)C)[C@H](O)C1CC1	5092.2	Semi standard non polar	33892256
Remikiren,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](CC1CCCCC1)NC(=O)[C@H](CC1=CN=C[NH]1)N(C(=O)[C@@H](CC1=CC=CC=C1)CS(=O)(=O)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)C1CC1	4931.9	Semi standard non polar	33892256
Remikiren,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H](C1CC1)[C@@H](O)[C@@H](CC1CCCCC1)N(C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H](CC1=CC=CC=C1)CS(=O)(=O)C(C)(C)C)[Si](C)(C)C(C)(C)C	4860.2	Semi standard non polar	33892256
Remikiren,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H](C1CC1)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)CS(=O)(=O)C(C)(C)C	5093.3	Semi standard non polar	33892256
Remikiren,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H](C1CC1)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CC1=CN=C[NH]1)N(C(=O)[C@@H](CC1=CC=CC=C1)CS(=O)(=O)C(C)(C)C)[Si](C)(C)C(C)(C)C	4931.8	Semi standard non polar	33892256
Remikiren,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](CC1=CC=CC=C1)CS(=O)(=O)C(C)(C)C)[C@@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1	5151.1	Semi standard non polar	33892256
Remikiren,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](CC1=CC=CC=C1)CS(=O)(=O)C(C)(C)C)[C@@H](CC1=CN=C[NH]1)C(=O)N([C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1)[Si](C)(C)C(C)(C)C	4910.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abc-9010120000-5532235719ef77e254ae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Remikiren GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remikiren 10V, Positive-QTOF	splash10-004i-2194078000-687e5db1ebe38791fd42	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remikiren 20V, Positive-QTOF	splash10-00b9-9384021000-37f0932c80c925c2b07f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remikiren 40V, Positive-QTOF	splash10-009i-9365000000-532cd7f9b1ff29abe59d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remikiren 10V, Negative-QTOF	splash10-00fr-0911138000-e6c65fe0807e4101dda3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remikiren 20V, Negative-QTOF	splash10-00dl-5941464000-2f5e879824df81fea5b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remikiren 40V, Negative-QTOF	splash10-00c3-4970000000-2ad3571aff018fea158a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remikiren 10V, Positive-QTOF	splash10-001i-0000149000-8efbabdbcbab35f945f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remikiren 20V, Positive-QTOF	splash10-0a4i-2622972000-d63b0f2790eb2bf9e70b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remikiren 40V, Positive-QTOF	splash10-052o-9410000000-020f0b8498a215c682db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remikiren 10V, Negative-QTOF	splash10-00di-0900001000-c4b1467a144f7a40f3c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remikiren 20V, Negative-QTOF	splash10-00di-2902223000-4ac6eae921c80bdd4640	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remikiren 40V, Negative-QTOF	splash10-01ox-5191100000-c69b78baca00f83cfae0	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00212	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00212	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4575384

KEGG Compound ID

C07465

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Remikiren

METLIN ID

Not Available

PubChem Compound

5462340

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Clozel JP, Fischli W: Discovery of remikiren as the first orally active renin inhibitor. Arzneimittelforschung. 1993 Feb;43(2A):260-2. [PubMed:8498974 ]
Richter WF, Whitby BR, Chou RC: Distribution of remikiren, a potent orally active inhibitor of human renin, in laboratory animals. Xenobiotica. 1996 Mar;26(3):243-54. [PubMed:8730917 ]

Enzymes

Enzyme Details

1. Renin

General function:: Involved in aspartic-type endopeptidase activity
Specific function:: Renin is a highly specific endopeptidase, whose only known function is to generate angiotensin I from angiotensinogen in the plasma, initiating a cascade of reactions that produce an elevation of blood pressure and increased sodium retention by the kidney
Gene Name:: REN
Uniprot ID:: P00797
Molecular weight:: 45057.1

References

van Paassen P, Navis GJ, De Jong PE, De Zeeuw D: Pretreatment renal vascular tone predicts the effect of specific renin inhibition on natriuresis in essential hypertension. Eur J Clin Invest. 1999 Dec;29(12):1019-26. [PubMed:10583449 ]
MacFadyen RJ, Jones CR, Doig JK, Birnbock H, Reid JL: Responses to an orally active renin inhibitor, remikiren (Ro 42-5892), after controlled salt depletion in humans. J Cardiovasc Pharmacol. 1995 Mar;25(3):347-53. [PubMed:7769797 ]
Kiowski W, Beermann J, Rickenbacher P, Haemmerli R, Thomas M, Burkart F, Meinertz T: Angiotensinergic versus nonangiotensinergic hemodynamic effects of converting enzyme inhibition in patients with chronic heart failure. Assessment by acute renin and converting enzyme inhibition. Circulation. 1994 Dec;90(6):2748-56. [PubMed:7994817 ]
Hilgers KF, Fischli W, Veelken R, Mann JF: Vascular renin in the guinea pig. Suppression by the renin inhibitor remikiren. Hypertension. 1994 Jun;23(6 Pt 2):861-4. [PubMed:8206619 ]
Clozel JP, Fischli W: Comparative effects of three different potent renin inhibitors in primates. Hypertension. 1993 Jul;22(1):9-17. [PubMed:8319997 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Remikiren (HMDB0014357)

MOL for HMDB0014357 (Remikiren)

3D MOL for HMDB0014357 (Remikiren)

3D SDF for HMDB0014357 (Remikiren)

3D-SDF for HMDB0014357 (Remikiren)

PDB for HMDB0014357 (Remikiren)

3D PDB for HMDB0014357 (Remikiren)

SMILES for HMDB0014357 (Remikiren)

INCHI for HMDB0014357 (Remikiren)

Structure for HMDB0014357 (Remikiren)

3D Structure for HMDB0014357 (Remikiren)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References