|
| Ligand ID | A1AGN |
| InChI | InChI=1S/C27H44N4O9S/c1-15(2)9-21(25(34)29-22(26(35)41(37,38)39)12-18-7-8-28-24(18)33)30-27(36)40-14-20-5-6-23(32)31(20)13-19-11-16-3-4-17(19)10-16/h15-22,26,35H,3-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t16-,17+,18+,19-,20+,21+,22+,26+/m1/s1 |
| InChIKey | RCEGRHOAYJTPPY-XTXIHYAPSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2C[C@H]3C[C@@H]4CC[C@H]3C4 | | CACTVS 3.385 | CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]2C[C@@H]3CC[C@H]2C3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H](O)[S](O)(=O)=O | | ACDLabs 12.01 | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CC2CC1CC2)C(O)S(=O)(=O)O | | CACTVS 3.385 | CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1C[CH]2C[CH]3CC[CH]2C3)C(=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)=O | | OpenEye OEToolkits 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CC3CC4CCC3C4 |
|
| Formula | C27 H44 N4 O9 S |
| Name | (1S,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 9ate Chain A Residue 401
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
