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Ligand ID | IM1 |
InChI | InChI=1S/C31H42N4O4/c1-21(2)27(28-32-16-17-33-28)35-29(37)24(18-22-12-8-6-9-13-22)20-26(36)25(19-23-14-10-7-11-15-23)34-30(38)39-31(3,4)5/h6-17,21,24-27,36H,18-20H2,1-5H3,(H,32,33)(H,34,38)(H,35,37)/t24-,25+,26+,27+/m1/s1 |
InChIKey | QAHXABIFJPGWDD-WKAQUBQDSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.5.0 | CC(C)[C@@H](c1[nH]ccn1)NC(=O)[C@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O | ACDLabs 10.04 | O=C(NC(c1nccn1)C(C)C)C(Cc2ccccc2)CC(O)C(NC(=O)OC(C)(C)C)Cc3ccccc3 | OpenEye OEToolkits 1.5.0 | CC(C)C(c1[nH]ccn1)NC(=O)C(Cc2ccccc2)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O | CACTVS 3.341 | CC(C)[CH](NC(=O)[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)c3[nH]ccn3 | CACTVS 3.341 | CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)c3[nH]ccn3 |
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Formula | C31 H42 N4 O4 |
Name | (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE |
ChEMBL | |
DrugBank | |
ZINC | ZINC000003922930
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PDB chain | 1bdl Chain A Residue 400
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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