Showing metabocard for Leuprorelin (HMDB0041916)
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-13 11:47:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:57:13 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0041916 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Leuprorelin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Leuprorelin, also known as leuprolide or lupron, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a small amount of articles have been published on Leuprorelin. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0041916 (Leuprorelin)Mrv0541 06301311502D 87 92 0 0 0 0 999 V2000 -8.9303 4.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4801 2.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7656 1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6235 -1.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3172 4.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8429 6.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6498 6.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7656 3.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4965 6.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5879 5.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2019 6.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4801 4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3215 6.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9103 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4814 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9103 -1.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4814 -1.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9979 2.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8048 2.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0511 4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2416 5.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1946 1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3380 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1959 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3393 3.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7682 0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8074 3.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9675 -0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4814 3.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7480 -0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4801 1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6235 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1959 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0537 4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0537 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1959 -2.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1400 5.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9469 5.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 53 44 1 0 0 0 0 54 45 1 0 0 0 0 55 46 1 0 0 0 0 56 47 1 0 0 0 0 48 57 1 6 0 0 0 58 41 1 0 0 0 0 60 59 2 0 0 0 0 61 59 1 0 0 0 0 62 29 1 0 0 0 0 62 31 2 0 0 0 0 63 6 1 4 0 0 0 63 57 2 0 0 0 0 64 21 1 0 0 0 0 64 59 1 0 0 0 0 65 28 1 0 0 0 0 65 39 1 0 0 0 0 66 31 1 0 0 0 0 66 36 1 0 0 0 0 67 40 1 0 0 0 0 67 49 2 0 0 0 0 41 68 1 6 0 0 0 68 51 2 0 0 0 0 42 69 1 6 0 0 0 69 52 2 0 0 0 0 43 70 1 1 0 0 0 70 53 2 0 0 0 0 44 71 1 6 0 0 0 71 56 2 0 0 0 0 45 72 1 1 0 0 0 72 55 2 0 0 0 0 46 73 1 6 0 0 0 73 50 2 0 0 0 0 47 74 1 1 0 0 0 74 54 2 0 0 0 0 75 22 1 0 0 0 0 75 48 1 0 0 0 0 75 58 1 0 0 0 0 76 30 1 0 0 0 0 77 37 1 0 0 0 0 78 49 1 0 0 0 0 50 79 1 4 0 0 0 51 80 1 4 0 0 0 52 81 1 4 0 0 0 53 82 1 4 0 0 0 54 83 1 4 0 0 0 55 84 1 4 0 0 0 56 85 1 4 0 0 0 86 57 1 0 0 0 0 87 58 2 0 0 0 0 M END 3D MOL for HMDB0041916 (Leuprorelin)HMDB0041916
RDKit 3D
Leuprorelin
171176 0 0 0 0 0 0 0 0999 V2000
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-9.4491 0.1322 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2097 -3.6536 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7280 -2.2760 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9685 3.8884 -3.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7299 5.0796 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2388 5.9880 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6917 7.0155 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0852 5.0455 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6086 6.7485 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7717 4.2746 3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 3
18 20 1 0
13 21 1 0
21 22 2 3
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
24 29 1 0
29 30 2 3
30 31 1 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
32 37 1 0
37 38 2 3
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 2 0
40 49 1 0
49 50 2 3
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
52 55 1 0
55 56 2 3
56 57 1 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
67 68 2 0
58 69 1 0
69 70 2 3
70 71 1 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
77 78 1 0
72 79 1 0
79 80 2 3
80 81 1 0
80 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
85 87 2 0
10 6 1 0
48 42 1 0
68 60 1 0
78 74 1 0
87 82 1 0
68 63 1 0
1 88 1 0
1 89 1 0
1 90 1 0
2 91 1 0
2 92 1 0
5 93 1 0
6 94 1 1
7 95 1 0
7 96 1 0
8 97 1 0
8 98 1 0
9 99 1 0
9100 1 0
13101 1 1
14102 1 0
14103 1 0
15104 1 0
15105 1 0
16106 1 0
16107 1 0
17108 1 0
19109 1 0
20110 1 0
20111 1 0
23112 1 0
24113 1 6
25114 1 0
25115 1 0
26116 1 0
27117 1 0
27118 1 0
27119 1 0
28120 1 0
28121 1 0
28122 1 0
31123 1 0
32124 1 6
33125 1 0
33126 1 0
34127 1 0
35128 1 0
35129 1 0
35130 1 0
36131 1 0
36132 1 0
36133 1 0
39134 1 0
40135 1 1
41136 1 0
41137 1 0
43138 1 0
44139 1 0
46140 1 0
47141 1 0
48142 1 0
51143 1 0
52144 1 6
53145 1 0
53146 1 0
54147 1 0
57148 1 0
58149 1 1
59150 1 0
59151 1 0
61152 1 0
62153 1 0
64154 1 0
65155 1 0
66156 1 0
67157 1 0
71158 1 0
72159 1 1
73160 1 0
73161 1 0
75162 1 0
77163 1 0
78164 1 0
81165 1 0
82166 1 6
83167 1 0
83168 1 0
84169 1 0
84170 1 0
86171 1 0
M END
3D SDF for HMDB0041916 (Leuprorelin)
Mrv0541 06301311502D
87 92 0 0 0 0 999 V2000
-8.9303 4.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 2.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7656 1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9090 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6235 -1.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3172 4.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8429 6.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6498 6.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7656 3.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4965 6.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5879 5.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2019 6.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3215 6.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9103 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4814 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9103 -1.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4814 -1.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9979 2.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8048 2.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0511 4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2416 5.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1946 1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3380 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1959 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3393 3.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7682 0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8074 3.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9675 -0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4814 3.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7480 -0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6235 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1959 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0537 4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0537 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1959 -2.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1400 5.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9469 5.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9116 1.7773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1946 3.8398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9090 1.7773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3380 0.1273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4814 0.5398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.3393 3.0148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.7682 1.3648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1959 2.6023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5765 5.5622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.2173 2.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1971 1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9090 2.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6235 0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7669 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6248 2.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0537 1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1959 1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3611 5.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9090 4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6222 4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6222 5.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9077 3.8398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.1605 -0.8647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5326 4.5003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3367 3.8398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.3594 4.5298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.3001 0.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.6653 1.4418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1946 3.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6235 1.3648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0524 0.5398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4814 1.3648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.0537 2.6023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.4827 1.7773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.9103 3.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9090 5.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4814 3.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1959 -3.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.0378 1.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.1971 0.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6235 3.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9090 0.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7669 -0.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6248 1.7773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3393 1.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9103 1.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9742 5.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6235 3.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
8 7 2 0 0 0 0
11 7 1 0 0 0 0
12 8 1 0 0 0 0
13 9 1 0 0 0 0
14 10 1 0 0 0 0
17 15 1 0 0 0 0
18 16 2 0 0 0 0
20 19 1 0 0 0 0
21 9 1 0 0 0 0
22 10 1 0 0 0 0
32 2 1 0 0 0 0
32 3 1 0 0 0 0
32 23 1 0 0 0 0
33 4 1 0 0 0 0
33 5 1 0 0 0 0
33 24 1 0 0 0 0
34 15 2 0 0 0 0
34 16 1 0 0 0 0
34 25 1 0 0 0 0
35 26 1 0 0 0 0
35 28 2 0 0 0 0
36 27 1 0 0 0 0
36 29 2 0 0 0 0
37 17 2 0 0 0 0
37 18 1 0 0 0 0
38 11 2 0 0 0 0
38 35 1 0 0 0 0
39 12 2 0 0 0 0
39 38 1 0 0 0 0
40 19 1 0 0 0 0
41 13 1 0 0 0 0
42 23 1 0 0 0 0
43 24 1 0 0 0 0
44 25 1 0 0 0 0
45 26 1 0 0 0 0
46 27 1 0 0 0 0
47 30 1 0 0 0 0
48 14 1 0 0 0 0
49 20 1 0 0 0 0
40 50 1 1 0 0 0
51 42 1 0 0 0 0
52 43 1 0 0 0 0
53 44 1 0 0 0 0
54 45 1 0 0 0 0
55 46 1 0 0 0 0
56 47 1 0 0 0 0
48 57 1 6 0 0 0
58 41 1 0 0 0 0
60 59 2 0 0 0 0
61 59 1 0 0 0 0
62 29 1 0 0 0 0
62 31 2 0 0 0 0
63 6 1 4 0 0 0
63 57 2 0 0 0 0
64 21 1 0 0 0 0
64 59 1 0 0 0 0
65 28 1 0 0 0 0
65 39 1 0 0 0 0
66 31 1 0 0 0 0
66 36 1 0 0 0 0
67 40 1 0 0 0 0
67 49 2 0 0 0 0
41 68 1 6 0 0 0
68 51 2 0 0 0 0
42 69 1 6 0 0 0
69 52 2 0 0 0 0
43 70 1 1 0 0 0
70 53 2 0 0 0 0
44 71 1 6 0 0 0
71 56 2 0 0 0 0
45 72 1 1 0 0 0
72 55 2 0 0 0 0
46 73 1 6 0 0 0
73 50 2 0 0 0 0
47 74 1 1 0 0 0
74 54 2 0 0 0 0
75 22 1 0 0 0 0
75 48 1 0 0 0 0
75 58 1 0 0 0 0
76 30 1 0 0 0 0
77 37 1 0 0 0 0
78 49 1 0 0 0 0
50 79 1 4 0 0 0
51 80 1 4 0 0 0
52 81 1 4 0 0 0
53 82 1 4 0 0 0
54 83 1 4 0 0 0
55 84 1 4 0 0 0
56 85 1 4 0 0 0
86 57 1 0 0 0 0
87 58 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0041916
> <DATABASE_NAME>
hmdb
> <SMILES>
CCN=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](CC1=CC=C(O)C=C1)N=C(O)[C@H](CO)N=C(O)[C@H](CC1=CNC2=CC=CC=C12)N=C(O)[C@H](CC1=CN=CN1)N=C(O)[C@@H]1CCC(O)=N1
> <INCHI_IDENTIFIER>
InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1
> <INCHI_KEY>
GFIJNRVAKGFPGQ-LIJARHBVSA-N
> <FORMULA>
C59H84N16O12
> <MOLECULAR_WEIGHT>
1209.3983
> <EXACT_MASS>
1208.645462232
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
128.8817457982829
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-[(2S)-5-carbamimidamido-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2S)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-3-(1H-imidazol-5-yl)propylidene]amino}-3-(1H-indol-3-yl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}pentanoyl]-N-ethylpyrrolidine-2-carboximidic acid
> <ALOGPS_LOGP>
1.76
> <JCHEM_LOGP>
3.049361054908267
> <ALOGPS_LOGS>
-4.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
4.901812056758393
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.469375464449078
> <JCHEM_PKA_STRONGEST_BASIC>
11.895241947378127
> <JCHEM_POLAR_SURFACE_AREA>
460.4500000000002
> <JCHEM_REFRACTIVITY>
332.50269999999983
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.08e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-5-carbamimidamido-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2S)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-3-(3H-imidazol-4-yl)propylidene]amino}-3-(1H-indol-3-yl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}pentanoyl]-N-ethylpyrrolidine-2-carboximidic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0041916 (Leuprorelin)HMDB0041916
RDKit 3D
Leuprorelin
171176 0 0 0 0 0 0 0 0999 V2000
10.1154 4.6264 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4107 4.3265 -2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6673 2.9329 -2.4941 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1443 1.9554 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2313 2.2791 -0.8628 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4819 0.5346 -2.1397 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5931 0.5062 -3.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7594 0.7273 -4.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5454 -0.1426 -4.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3872 -0.1784 -2.7330 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2997 -0.7955 -2.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3781 -1.3291 -2.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2688 -0.7957 -0.5455 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1168 -2.1915 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0682 -2.4382 1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2532 -2.1979 2.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7679 -0.8867 2.3114 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9646 -0.7122 3.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0569 -1.1751 2.6841 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8785 -0.0516 4.3578 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1807 0.1076 -0.2576 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9431 -0.0748 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5182 -1.3952 -0.4769 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9724 0.9683 0.0875 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7807 1.5187 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8673 2.2348 2.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1028 1.4689 2.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1591 3.6007 1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7368 0.8952 -0.5772 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6206 0.6054 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 1.1385 -2.0333 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6405 -0.2836 -0.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4924 -1.2663 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0084 -2.3083 1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2779 -3.1290 1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5023 -1.8251 2.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7692 0.5837 0.5656 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3851 0.8865 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5906 2.0700 1.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6683 0.1386 0.4945 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3662 -1.2203 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3114 -2.2836 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2569 -2.4425 2.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1085 -3.5230 2.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0304 -4.4846 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9086 -5.5752 1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1133 -4.3504 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2655 -3.2688 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0136 0.1514 -0.7958 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3450 0.1691 -1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3765 -0.1098 -2.9423 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7131 0.4580 -2.4998 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5420 1.5696 -3.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4751 1.1763 -4.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7144 0.6772 -1.6383 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5889 0.9406 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8187 2.2742 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5462 -0.0696 -0.2423 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0480 -1.4270 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8770 -2.5539 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2416 -3.0589 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0846 -4.0830 1.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2951 -4.2840 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0322 -5.2246 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0204 -5.2161 -2.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2810 -4.2778 -3.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5567 -3.3505 -2.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5586 -3.3470 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9124 0.2836 -0.3781 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4697 1.1917 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7008 1.8884 1.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8826 1.6131 0.2013 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6997 0.4269 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6234 -0.6734 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9961 -0.6549 1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1935 -1.8586 2.4936 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.9243 -2.6272 1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1799 -1.9144 0.5723 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1103 2.7480 -0.4837 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2102 3.6840 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4913 3.8121 -2.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0941 4.8998 -0.9077 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1669 6.0686 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8633 5.8417 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1276 5.2123 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5660 5.1681 2.6481 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7698 4.7104 0.3353 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 5.6935 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0220 4.5563 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6721 3.9795 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3304 4.8995 -2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5373 4.5772 -2.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4457 1.9775 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8377 0.0164 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2140 1.3943 -3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1186 -0.4465 -3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4426 1.7861 -4.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3089 0.4974 -5.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7807 -1.1704 -4.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6415 0.2586 -4.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2092 -0.3701 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0738 -2.7347 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3012 -2.7739 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1422 -1.9635 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8068 -3.5488 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0530 -2.5758 3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1174 -2.8852 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4245 -0.0042 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9724 -1.1148 3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8416 0.9847 4.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8462 -0.5766 5.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2816 -2.0322 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4545 1.9414 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9046 2.2353 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4428 0.7362 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4246 2.5050 3.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4100 1.5846 3.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9708 0.3452 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9932 1.8351 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4894 3.5809 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1804 4.1524 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8919 4.0985 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3127 0.8100 -2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0899 -0.7862 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9304 -1.8956 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 -0.8581 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3264 -3.0671 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0753 -2.4526 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5349 -3.8175 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9143 -3.7736 2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 -0.7298 2.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 -2.2784 3.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1477 -2.1098 3.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2261 2.1813 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4581 0.6382 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4161 -1.6078 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0748 -0.9588 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2989 -1.6626 2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8194 -3.6005 2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7827 -5.4999 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0213 -5.0756 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5173 -3.1075 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3487 -1.0756 -3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9240 -0.4626 -3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4535 1.4961 -4.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4815 2.5575 -3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7167 1.2103 -5.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0531 2.7396 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3835 0.1238 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0217 -1.5196 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7684 -1.5700 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8927 -2.6788 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5458 -4.6829 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6259 -5.9814 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5861 -5.9462 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2338 -4.2410 -4.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9685 -2.6128 -2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1120 2.0711 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2666 1.7504 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7461 0.7005 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2848 0.0775 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4491 0.1322 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2097 -3.6536 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7280 -2.2760 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9685 3.8884 -3.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7299 5.0796 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2388 5.9880 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6917 7.0155 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0852 5.0455 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6086 6.7485 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7717 4.2746 3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 3
18 20 1 0
13 21 1 0
21 22 2 3
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
24 29 1 0
29 30 2 3
30 31 1 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
32 37 1 0
37 38 2 3
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 2 0
40 49 1 0
49 50 2 3
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
52 55 1 0
55 56 2 3
56 57 1 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
67 68 2 0
58 69 1 0
69 70 2 3
70 71 1 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
77 78 1 0
72 79 1 0
79 80 2 3
80 81 1 0
80 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
85 87 2 0
10 6 1 0
48 42 1 0
68 60 1 0
78 74 1 0
87 82 1 0
68 63 1 0
1 88 1 0
1 89 1 0
1 90 1 0
2 91 1 0
2 92 1 0
5 93 1 0
6 94 1 1
7 95 1 0
7 96 1 0
8 97 1 0
8 98 1 0
9 99 1 0
9100 1 0
13101 1 1
14102 1 0
14103 1 0
15104 1 0
15105 1 0
16106 1 0
16107 1 0
17108 1 0
19109 1 0
20110 1 0
20111 1 0
23112 1 0
24113 1 6
25114 1 0
25115 1 0
26116 1 0
27117 1 0
27118 1 0
27119 1 0
28120 1 0
28121 1 0
28122 1 0
31123 1 0
32124 1 6
33125 1 0
33126 1 0
34127 1 0
35128 1 0
35129 1 0
35130 1 0
36131 1 0
36132 1 0
36133 1 0
39134 1 0
40135 1 1
41136 1 0
41137 1 0
43138 1 0
44139 1 0
46140 1 0
47141 1 0
48142 1 0
51143 1 0
52144 1 6
53145 1 0
53146 1 0
54147 1 0
57148 1 0
58149 1 1
59150 1 0
59151 1 0
61152 1 0
62153 1 0
64154 1 0
65155 1 0
66156 1 0
67157 1 0
71158 1 0
72159 1 1
73160 1 0
73161 1 0
75162 1 0
77163 1 0
78164 1 0
81165 1 0
82166 1 6
83167 1 0
83168 1 0
84169 1 0
84170 1 0
86171 1 0
M END
PDB for HMDB0041916 (Leuprorelin)HEADER PROTEIN 30-JUN-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 30-JUN-13 0 HETATM 1 C UNK 0 -16.670 8.955 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.363 4.858 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.029 2.548 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -11.030 -1.302 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -12.364 -3.612 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -15.525 7.925 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -23.973 12.078 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -25.480 12.398 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.029 7.168 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -10.260 11.848 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -23.497 10.614 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -26.510 11.254 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.363 7.938 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -11.800 11.848 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -20.366 -2.072 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -17.699 -2.072 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -20.366 -3.612 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -17.699 -3.612 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -29.863 4.849 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -31.369 5.169 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.695 7.938 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -9.784 10.383 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -9.697 2.548 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -13.698 -1.302 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -19.032 0.238 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -23.033 7.168 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -25.701 1.008 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -25.774 7.311 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -24.206 -1.294 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -17.699 5.628 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -21.930 -0.280 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -8.363 3.318 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -12.364 -2.072 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -19.032 -1.302 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -24.367 7.938 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -24.367 0.238 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -19.032 -4.382 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -24.528 9.469 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -26.034 9.789 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -29.702 3.318 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.697 7.168 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -11.030 3.318 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -13.698 0.238 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -17.699 1.008 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -23.033 5.628 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -25.701 2.548 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -19.032 4.858 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -12.276 10.383 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -32.139 3.836 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -28.368 2.548 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -11.030 4.858 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -12.364 1.008 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -16.365 0.238 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -21.700 4.858 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -24.367 3.318 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -19.032 3.318 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -13.741 9.907 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -11.030 7.938 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.028 7.938 0.000 0.00 0.00 C+0 HETATM 60 N UNK 0 -3.028 9.478 0.000 0.00 0.00 N+0 HETATM 61 N UNK 0 -1.694 7.168 0.000 0.00 0.00 N+0 HETATM 62 N UNK 0 -22.700 -1.614 0.000 0.00 0.00 N+0 HETATM 63 N UNK 0 -14.061 8.401 0.000 0.00 0.00 N+0 HETATM 64 N UNK 0 -4.362 7.168 0.000 0.00 0.00 N+0 HETATM 65 N UNK 0 -26.804 8.456 0.000 0.00 0.00 N+0 HETATM 66 N UNK 0 -22.960 0.864 0.000 0.00 0.00 N+0 HETATM 67 N UNK 0 -31.109 2.691 0.000 0.00 0.00 N+0 HETATM 68 N UNK 0 -9.697 5.628 0.000 0.00 0.00 N+0 HETATM 69 N UNK 0 -12.364 2.548 0.000 0.00 0.00 N+0 HETATM 70 N UNK 0 -15.031 1.008 0.000 0.00 0.00 N+0 HETATM 71 N UNK 0 -17.699 2.548 0.000 0.00 0.00 N+0 HETATM 72 N UNK 0 -24.367 4.858 0.000 0.00 0.00 N+0 HETATM 73 N UNK 0 -27.034 3.318 0.000 0.00 0.00 N+0 HETATM 74 N UNK 0 -20.366 5.628 0.000 0.00 0.00 N+0 HETATM 75 N UNK 0 -11.030 9.478 0.000 0.00 0.00 N+0 HETATM 76 O UNK 0 -17.699 7.168 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -19.032 -5.922 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -33.671 3.675 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 -28.368 1.008 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 -12.364 5.628 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -11.030 0.238 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -16.365 -1.302 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -21.700 3.318 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -23.033 2.548 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -20.366 2.548 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -14.885 10.937 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -12.364 7.168 0.000 0.00 0.00 O+0 CONECT 1 6 CONECT 2 32 CONECT 3 32 CONECT 4 33 CONECT 5 33 CONECT 6 1 63 CONECT 7 8 11 CONECT 8 7 12 CONECT 9 13 21 CONECT 10 14 22 CONECT 11 7 38 CONECT 12 8 39 CONECT 13 9 41 CONECT 14 10 48 CONECT 15 17 34 CONECT 16 18 34 CONECT 17 15 37 CONECT 18 16 37 CONECT 19 20 40 CONECT 20 19 49 CONECT 21 9 64 CONECT 22 10 75 CONECT 23 32 42 CONECT 24 33 43 CONECT 25 34 44 CONECT 26 35 45 CONECT 27 36 46 CONECT 28 35 65 CONECT 29 36 62 CONECT 30 47 76 CONECT 31 62 66 CONECT 32 2 3 23 CONECT 33 4 5 24 CONECT 34 15 16 25 CONECT 35 26 28 38 CONECT 36 27 29 66 CONECT 37 17 18 77 CONECT 38 11 35 39 CONECT 39 12 38 65 CONECT 40 19 50 67 CONECT 41 13 58 68 CONECT 42 23 51 69 CONECT 43 24 52 70 CONECT 44 25 53 71 CONECT 45 26 54 72 CONECT 46 27 55 73 CONECT 47 30 56 74 CONECT 48 14 57 75 CONECT 49 20 67 78 CONECT 50 40 73 79 CONECT 51 42 68 80 CONECT 52 43 69 81 CONECT 53 44 70 82 CONECT 54 45 74 83 CONECT 55 46 72 84 CONECT 56 47 71 85 CONECT 57 48 63 86 CONECT 58 41 75 87 CONECT 59 60 61 64 CONECT 60 59 CONECT 61 59 CONECT 62 29 31 CONECT 63 6 57 CONECT 64 21 59 CONECT 65 28 39 CONECT 66 31 36 CONECT 67 40 49 CONECT 68 41 51 CONECT 69 42 52 CONECT 70 43 53 CONECT 71 44 56 CONECT 72 45 55 CONECT 73 46 50 CONECT 74 47 54 CONECT 75 22 48 58 CONECT 76 30 CONECT 77 37 CONECT 78 49 CONECT 79 50 CONECT 80 51 CONECT 81 52 CONECT 82 53 CONECT 83 54 CONECT 84 55 CONECT 85 56 CONECT 86 57 CONECT 87 58 MASTER 0 0 0 0 0 0 0 0 87 0 184 0 END 3D PDB for HMDB0041916 (Leuprorelin)COMPND HMDB0041916 HETATM 1 C1 UNL 1 10.115 4.626 -0.867 1.00 0.00 C HETATM 2 C2 UNL 1 10.411 4.326 -2.304 1.00 0.00 C HETATM 3 N1 UNL 1 10.667 2.933 -2.494 1.00 0.00 N HETATM 4 C3 UNL 1 10.144 1.955 -1.852 1.00 0.00 C HETATM 5 O1 UNL 1 9.231 2.279 -0.863 1.00 0.00 O HETATM 6 C4 UNL 1 10.482 0.535 -2.140 1.00 0.00 C HETATM 7 C5 UNL 1 11.593 0.506 -3.173 1.00 0.00 C HETATM 8 C6 UNL 1 10.759 0.727 -4.437 1.00 0.00 C HETATM 9 C7 UNL 1 9.545 -0.143 -4.193 1.00 0.00 C HETATM 10 N2 UNL 1 9.387 -0.178 -2.733 1.00 0.00 N HETATM 11 C8 UNL 1 8.300 -0.795 -2.072 1.00 0.00 C HETATM 12 O2 UNL 1 7.378 -1.329 -2.675 1.00 0.00 O HETATM 13 C9 UNL 1 8.269 -0.796 -0.545 1.00 0.00 C HETATM 14 C10 UNL 1 8.117 -2.191 -0.083 1.00 0.00 C HETATM 15 C11 UNL 1 8.068 -2.438 1.358 1.00 0.00 C HETATM 16 C12 UNL 1 9.253 -2.198 2.214 1.00 0.00 C HETATM 17 N3 UNL 1 9.768 -0.887 2.311 1.00 0.00 N HETATM 18 C13 UNL 1 10.965 -0.712 3.126 1.00 0.00 C HETATM 19 N4 UNL 1 12.057 -1.175 2.684 1.00 0.00 N HETATM 20 N5 UNL 1 10.878 -0.052 4.358 1.00 0.00 N HETATM 21 N6 UNL 1 7.181 0.108 -0.258 1.00 0.00 N HETATM 22 C14 UNL 1 5.943 -0.075 -0.210 1.00 0.00 C HETATM 23 O3 UNL 1 5.518 -1.395 -0.477 1.00 0.00 O HETATM 24 C15 UNL 1 4.972 0.968 0.088 1.00 0.00 C HETATM 25 C16 UNL 1 4.781 1.519 1.439 1.00 0.00 C HETATM 26 C17 UNL 1 5.867 2.235 2.136 1.00 0.00 C HETATM 27 C18 UNL 1 7.103 1.469 2.436 1.00 0.00 C HETATM 28 C19 UNL 1 6.159 3.601 1.535 1.00 0.00 C HETATM 29 N7 UNL 1 3.737 0.895 -0.577 1.00 0.00 N HETATM 30 C20 UNL 1 2.621 0.605 -0.824 1.00 0.00 C HETATM 31 O4 UNL 1 2.047 1.139 -2.033 1.00 0.00 O HETATM 32 C21 UNL 1 1.641 -0.284 -0.018 1.00 0.00 C HETATM 33 C22 UNL 1 2.492 -1.266 0.638 1.00 0.00 C HETATM 34 C23 UNL 1 2.008 -2.308 1.566 1.00 0.00 C HETATM 35 C24 UNL 1 3.278 -3.129 1.947 1.00 0.00 C HETATM 36 C25 UNL 1 1.502 -1.825 2.905 1.00 0.00 C HETATM 37 N8 UNL 1 0.769 0.584 0.566 1.00 0.00 N HETATM 38 C26 UNL 1 -0.385 0.887 0.835 1.00 0.00 C HETATM 39 O5 UNL 1 -0.591 2.070 1.551 1.00 0.00 O HETATM 40 C27 UNL 1 -1.668 0.139 0.495 1.00 0.00 C HETATM 41 C28 UNL 1 -1.366 -1.220 1.144 1.00 0.00 C HETATM 42 C29 UNL 1 -2.311 -2.284 1.088 1.00 0.00 C HETATM 43 C30 UNL 1 -3.257 -2.443 2.095 1.00 0.00 C HETATM 44 C31 UNL 1 -4.109 -3.523 2.112 1.00 0.00 C HETATM 45 C32 UNL 1 -4.030 -4.485 1.100 1.00 0.00 C HETATM 46 O6 UNL 1 -4.909 -5.575 1.152 1.00 0.00 O HETATM 47 C33 UNL 1 -3.113 -4.350 0.099 1.00 0.00 C HETATM 48 C34 UNL 1 -2.266 -3.269 0.088 1.00 0.00 C HETATM 49 N9 UNL 1 -2.014 0.151 -0.796 1.00 0.00 N HETATM 50 C35 UNL 1 -2.345 0.169 -1.933 1.00 0.00 C HETATM 51 O7 UNL 1 -1.377 -0.110 -2.942 1.00 0.00 O HETATM 52 C36 UNL 1 -3.713 0.458 -2.500 1.00 0.00 C HETATM 53 C37 UNL 1 -3.542 1.570 -3.576 1.00 0.00 C HETATM 54 O8 UNL 1 -2.475 1.176 -4.343 1.00 0.00 O HETATM 55 N10 UNL 1 -4.714 0.677 -1.638 1.00 0.00 N HETATM 56 C38 UNL 1 -5.589 0.941 -0.875 1.00 0.00 C HETATM 57 O9 UNL 1 -5.819 2.274 -0.483 1.00 0.00 O HETATM 58 C39 UNL 1 -6.546 -0.070 -0.242 1.00 0.00 C HETATM 59 C40 UNL 1 -6.048 -1.427 -0.397 1.00 0.00 C HETATM 60 C41 UNL 1 -6.877 -2.554 0.014 1.00 0.00 C HETATM 61 C42 UNL 1 -7.242 -3.059 1.234 1.00 0.00 C HETATM 62 N11 UNL 1 -8.085 -4.083 1.050 1.00 0.00 N HETATM 63 C43 UNL 1 -8.295 -4.284 -0.260 1.00 0.00 C HETATM 64 C44 UNL 1 -9.032 -5.225 -0.979 1.00 0.00 C HETATM 65 C45 UNL 1 -9.020 -5.216 -2.343 1.00 0.00 C HETATM 66 C46 UNL 1 -8.281 -4.278 -3.014 1.00 0.00 C HETATM 67 C47 UNL 1 -7.557 -3.351 -2.327 1.00 0.00 C HETATM 68 C48 UNL 1 -7.559 -3.347 -0.928 1.00 0.00 C HETATM 69 N12 UNL 1 -7.912 0.284 -0.378 1.00 0.00 N HETATM 70 C49 UNL 1 -8.470 1.192 0.304 1.00 0.00 C HETATM 71 O10 UNL 1 -7.701 1.888 1.256 1.00 0.00 O HETATM 72 C50 UNL 1 -9.883 1.613 0.201 1.00 0.00 C HETATM 73 C51 UNL 1 -10.700 0.427 -0.311 1.00 0.00 C HETATM 74 C52 UNL 1 -10.623 -0.673 0.679 1.00 0.00 C HETATM 75 C53 UNL 1 -9.996 -0.655 1.912 1.00 0.00 C HETATM 76 N13 UNL 1 -10.193 -1.859 2.494 1.00 0.00 N HETATM 77 C54 UNL 1 -10.924 -2.627 1.662 1.00 0.00 C HETATM 78 N14 UNL 1 -11.180 -1.914 0.572 1.00 0.00 N HETATM 79 N15 UNL 1 -10.110 2.748 -0.484 1.00 0.00 N HETATM 80 C55 UNL 1 -10.210 3.684 -1.187 1.00 0.00 C HETATM 81 O11 UNL 1 -9.491 3.812 -2.428 1.00 0.00 O HETATM 82 C56 UNL 1 -11.094 4.900 -0.908 1.00 0.00 C HETATM 83 C57 UNL 1 -10.167 6.069 -0.633 1.00 0.00 C HETATM 84 C58 UNL 1 -9.863 5.842 0.850 1.00 0.00 C HETATM 85 C59 UNL 1 -11.128 5.212 1.318 1.00 0.00 C HETATM 86 O12 UNL 1 -11.566 5.168 2.648 1.00 0.00 O HETATM 87 N16 UNL 1 -11.770 4.710 0.335 1.00 0.00 N HETATM 88 H1 UNL 1 10.392 5.694 -0.611 1.00 0.00 H HETATM 89 H2 UNL 1 9.022 4.556 -0.623 1.00 0.00 H HETATM 90 H3 UNL 1 10.672 3.979 -0.167 1.00 0.00 H HETATM 91 H4 UNL 1 11.330 4.900 -2.604 1.00 0.00 H HETATM 92 H5 UNL 1 9.537 4.577 -2.972 1.00 0.00 H HETATM 93 H6 UNL 1 9.446 1.978 0.084 1.00 0.00 H HETATM 94 H7 UNL 1 10.838 0.016 -1.203 1.00 0.00 H HETATM 95 H8 UNL 1 12.214 1.394 -3.000 1.00 0.00 H HETATM 96 H9 UNL 1 12.119 -0.447 -3.177 1.00 0.00 H HETATM 97 H10 UNL 1 10.443 1.786 -4.509 1.00 0.00 H HETATM 98 H11 UNL 1 11.309 0.497 -5.358 1.00 0.00 H HETATM 99 H12 UNL 1 9.781 -1.170 -4.572 1.00 0.00 H HETATM 100 H13 UNL 1 8.641 0.259 -4.685 1.00 0.00 H HETATM 101 H14 UNL 1 9.209 -0.370 -0.210 1.00 0.00 H HETATM 102 H15 UNL 1 9.074 -2.735 -0.445 1.00 0.00 H HETATM 103 H16 UNL 1 7.301 -2.774 -0.582 1.00 0.00 H HETATM 104 H17 UNL 1 7.142 -1.963 1.843 1.00 0.00 H HETATM 105 H18 UNL 1 7.807 -3.549 1.514 1.00 0.00 H HETATM 106 H19 UNL 1 9.053 -2.576 3.284 1.00 0.00 H HETATM 107 H20 UNL 1 10.117 -2.885 1.893 1.00 0.00 H HETATM 108 H21 UNL 1 9.425 -0.004 1.904 1.00 0.00 H HETATM 109 H22 UNL 1 12.972 -1.115 3.166 1.00 0.00 H HETATM 110 H23 UNL 1 10.842 0.985 4.440 1.00 0.00 H HETATM 111 H24 UNL 1 10.846 -0.577 5.282 1.00 0.00 H HETATM 112 H25 UNL 1 5.282 -2.032 0.251 1.00 0.00 H HETATM 113 H26 UNL 1 5.454 1.941 -0.470 1.00 0.00 H HETATM 114 H27 UNL 1 3.905 2.235 1.371 1.00 0.00 H HETATM 115 H28 UNL 1 4.443 0.736 2.204 1.00 0.00 H HETATM 116 H29 UNL 1 5.425 2.505 3.161 1.00 0.00 H HETATM 117 H30 UNL 1 7.410 1.585 3.538 1.00 0.00 H HETATM 118 H31 UNL 1 6.971 0.345 2.384 1.00 0.00 H HETATM 119 H32 UNL 1 7.993 1.835 1.902 1.00 0.00 H HETATM 120 H33 UNL 1 6.489 3.581 0.504 1.00 0.00 H HETATM 121 H34 UNL 1 5.180 4.152 1.578 1.00 0.00 H HETATM 122 H35 UNL 1 6.892 4.099 2.198 1.00 0.00 H HETATM 123 H36 UNL 1 2.313 0.810 -2.925 1.00 0.00 H HETATM 124 H37 UNL 1 1.090 -0.786 -0.908 1.00 0.00 H HETATM 125 H38 UNL 1 2.930 -1.896 -0.247 1.00 0.00 H HETATM 126 H39 UNL 1 3.423 -0.858 1.077 1.00 0.00 H HETATM 127 H40 UNL 1 1.326 -3.067 1.184 1.00 0.00 H HETATM 128 H41 UNL 1 4.075 -2.453 2.240 1.00 0.00 H HETATM 129 H42 UNL 1 3.535 -3.817 1.110 1.00 0.00 H HETATM 130 H43 UNL 1 2.914 -3.774 2.786 1.00 0.00 H HETATM 131 H44 UNL 1 1.370 -0.730 2.903 1.00 0.00 H HETATM 132 H45 UNL 1 0.516 -2.278 3.141 1.00 0.00 H HETATM 133 H46 UNL 1 2.148 -2.110 3.761 1.00 0.00 H HETATM 134 H47 UNL 1 -1.226 2.181 2.315 1.00 0.00 H HETATM 135 H48 UNL 1 -2.458 0.638 1.132 1.00 0.00 H HETATM 136 H49 UNL 1 -0.416 -1.608 0.683 1.00 0.00 H HETATM 137 H50 UNL 1 -1.075 -0.959 2.209 1.00 0.00 H HETATM 138 H51 UNL 1 -3.299 -1.663 2.879 1.00 0.00 H HETATM 139 H52 UNL 1 -4.819 -3.601 2.909 1.00 0.00 H HETATM 140 H53 UNL 1 -5.783 -5.500 0.691 1.00 0.00 H HETATM 141 H54 UNL 1 -3.021 -5.076 -0.698 1.00 0.00 H HETATM 142 H55 UNL 1 -1.517 -3.107 -0.672 1.00 0.00 H HETATM 143 H56 UNL 1 -1.349 -1.076 -3.226 1.00 0.00 H HETATM 144 H57 UNL 1 -3.924 -0.463 -3.136 1.00 0.00 H HETATM 145 H58 UNL 1 -4.454 1.496 -4.208 1.00 0.00 H HETATM 146 H59 UNL 1 -3.482 2.557 -3.130 1.00 0.00 H HETATM 147 H60 UNL 1 -2.717 1.210 -5.306 1.00 0.00 H HETATM 148 H61 UNL 1 -5.053 2.740 -0.011 1.00 0.00 H HETATM 149 H62 UNL 1 -6.383 0.124 0.931 1.00 0.00 H HETATM 150 H63 UNL 1 -5.022 -1.520 0.096 1.00 0.00 H HETATM 151 H64 UNL 1 -5.768 -1.570 -1.489 1.00 0.00 H HETATM 152 H65 UNL 1 -6.893 -2.679 2.163 1.00 0.00 H HETATM 153 H66 UNL 1 -8.546 -4.683 1.794 1.00 0.00 H HETATM 154 H67 UNL 1 -9.626 -5.981 -0.468 1.00 0.00 H HETATM 155 H68 UNL 1 -9.586 -5.946 -2.928 1.00 0.00 H HETATM 156 H69 UNL 1 -8.234 -4.241 -4.115 1.00 0.00 H HETATM 157 H70 UNL 1 -6.969 -2.613 -2.821 1.00 0.00 H HETATM 158 H71 UNL 1 -8.112 2.071 2.137 1.00 0.00 H HETATM 159 H72 UNL 1 -10.267 1.750 1.303 1.00 0.00 H HETATM 160 H73 UNL 1 -11.746 0.701 -0.455 1.00 0.00 H HETATM 161 H74 UNL 1 -10.285 0.077 -1.280 1.00 0.00 H HETATM 162 H75 UNL 1 -9.449 0.132 2.378 1.00 0.00 H HETATM 163 H76 UNL 1 -11.210 -3.654 1.910 1.00 0.00 H HETATM 164 H77 UNL 1 -11.728 -2.276 -0.232 1.00 0.00 H HETATM 165 H78 UNL 1 -9.968 3.888 -3.301 1.00 0.00 H HETATM 166 H79 UNL 1 -11.730 5.080 -1.780 1.00 0.00 H HETATM 167 H80 UNL 1 -9.239 5.988 -1.230 1.00 0.00 H HETATM 168 H81 UNL 1 -10.692 7.015 -0.764 1.00 0.00 H HETATM 169 H82 UNL 1 -9.085 5.046 0.948 1.00 0.00 H HETATM 170 H83 UNL 1 -9.609 6.748 1.389 1.00 0.00 H HETATM 171 H84 UNL 1 -11.772 4.275 3.084 1.00 0.00 H CONECT 1 2 88 89 90 CONECT 2 3 91 92 CONECT 3 4 4 CONECT 4 5 6 CONECT 5 93 CONECT 6 7 10 94 CONECT 7 8 95 96 CONECT 8 9 97 98 CONECT 9 10 99 100 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 21 101 CONECT 14 15 102 103 CONECT 15 16 104 105 CONECT 16 17 106 107 CONECT 17 18 108 CONECT 18 19 19 20 CONECT 19 109 CONECT 20 110 111 CONECT 21 22 22 CONECT 22 23 24 CONECT 23 112 CONECT 24 25 29 113 CONECT 25 26 114 115 CONECT 26 27 28 116 CONECT 27 117 118 119 CONECT 28 120 121 122 CONECT 29 30 30 CONECT 30 31 32 CONECT 31 123 CONECT 32 33 37 124 CONECT 33 34 125 126 CONECT 34 35 36 127 CONECT 35 128 129 130 CONECT 36 131 132 133 CONECT 37 38 38 CONECT 38 39 40 CONECT 39 134 CONECT 40 41 49 135 CONECT 41 42 136 137 CONECT 42 43 43 48 CONECT 43 44 138 CONECT 44 45 45 139 CONECT 45 46 47 CONECT 46 140 CONECT 47 48 48 141 CONECT 48 142 CONECT 49 50 50 CONECT 50 51 52 CONECT 51 143 CONECT 52 53 55 144 CONECT 53 54 145 146 CONECT 54 147 CONECT 55 56 56 CONECT 56 57 58 CONECT 57 148 CONECT 58 59 69 149 CONECT 59 60 150 151 CONECT 60 61 61 68 CONECT 61 62 152 CONECT 62 63 153 CONECT 63 64 64 68 CONECT 64 65 154 CONECT 65 66 66 155 CONECT 66 67 156 CONECT 67 68 68 157 CONECT 69 70 70 CONECT 70 71 72 CONECT 71 158 CONECT 72 73 79 159 CONECT 73 74 160 161 CONECT 74 75 75 78 CONECT 75 76 162 CONECT 76 77 77 CONECT 77 78 163 CONECT 78 164 CONECT 79 80 80 CONECT 80 81 82 CONECT 81 165 CONECT 82 83 87 166 CONECT 83 84 167 168 CONECT 84 85 169 170 CONECT 85 86 87 87 CONECT 86 171 END SMILES for HMDB0041916 (Leuprorelin)CCN=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](CC1=CC=C(O)C=C1)N=C(O)[C@H](CO)N=C(O)[C@H](CC1=CNC2=CC=CC=C12)N=C(O)[C@H](CC1=CN=CN1)N=C(O)[C@@H]1CCC(O)=N1 INCHI for HMDB0041916 (Leuprorelin)InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1 3D Structure for HMDB0041916 (Leuprorelin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H84N16O12 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1209.3983 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1208.645462232 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-1-[(2S)-5-carbamimidamido-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2S)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-3-(1H-imidazol-5-yl)propylidene]amino}-3-(1H-indol-3-yl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}pentanoyl]-N-ethylpyrrolidine-2-carboximidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-1-[(2S)-5-carbamimidamido-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2S)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-3-(3H-imidazol-4-yl)propylidene]amino}-3-(1H-indol-3-yl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}pentanoyl]-N-ethylpyrrolidine-2-carboximidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 53714-56-0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCN=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](CC1=CC=C(O)C=C1)N=C(O)[C@H](CO)N=C(O)[C@H](CC1=CNC2=CC=CC=C12)N=C(O)[C@H](CC1=CN=CN1)N=C(O)[C@@H]1CCC(O)=N1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GFIJNRVAKGFPGQ-LIJARHBVSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 571356 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C07612 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Leuprorelin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 657181 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 6427 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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