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| Ligand ID | YUD |
| InChI | InChI=1S/C31H42N2O8S/c1-3-20(2)17-33(42(37,38)23-10-11-24-22(16-23)9-12-27(24)34)18-28(35)26(15-21-7-5-4-6-8-21)32-31(36)41-29-19-40-30-25(29)13-14-39-30/h4-8,10-11,16,20,25-30,34-35H,3,9,12-15,17-19H2,1-2H3,(H,32,36)/t20-,25-,26-,27-,28+,29-,30+/m0/s1 |
| InChIKey | HRBACQIPGZSMKH-YYVMTJSFSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | OC1CCc2cc(ccc21)S(=O)(=O)N(CC(C)CC)CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12 | | CACTVS 3.385 | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5[C@@H](O)CCc5c4 | | OpenEye OEToolkits 2.0.7 | CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)CCC5O | | CACTVS 3.385 | CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5[CH](O)CCc5c4 | | OpenEye OEToolkits 2.0.7 | CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)CC[C@@H]5O |
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| Formula | C31 H42 N2 O8 S |
| Name | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7m9t Chain A Residue 101
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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