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| Ligand ID | B0F |
| InChI | InChI=1S/C45H56N6O8S2/c1-25-18-29(46-35(53)17-11-10-16-34-38-32(23-60-34)48-44(58)50-38)19-26(2)40(25)59-22-36(54)47-31(20-27-12-6-5-7-13-27)39(55)43(57)51-24-61-45(3,4)41(51)42(56)49-37-30-15-9-8-14-28(30)21-33(37)52/h5-9,12-15,18-19,31-34,37-39,41,52,55H,10-11,16-17,20-24H2,1-4H3,(H,46,53)(H,47,54)(H,49,56)(H2,48,50,58)/t31-,32-,33+,34-,37-,38-,39-,41+/m0/s1 |
| InChIKey | FGRIDPZSJUPACI-SOOZJBRBSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | Cc1cc(cc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC4c5ccccc5CC4O)(C)C)O)C)NC(=O)CCCCC6C7C(CS6)NC(=O)N7 | | CACTVS 3.385 | Cc1cc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)cc(C)c1OCC(=O)N[CH](Cc4ccccc4)[CH](O)C(=O)N5CSC(C)(C)[CH]5C(=O)N[CH]6[CH](O)Cc7ccccc67 | | OpenEye OEToolkits 2.0.7 | Cc1cc(cc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C(=O)N3CSC([C@H]3C(=O)N[C@H]4c5ccccc5C[C@H]4O)(C)C)O)C)NC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7 | | CACTVS 3.385 | Cc1cc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc(C)c1OCC(=O)N[C@@H](Cc4ccccc4)[C@H](O)C(=O)N5CSC(C)(C)[C@H]5C(=O)N[C@@H]6[C@H](O)Cc7ccccc67 |
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| Formula | C45 H56 N6 O8 S2 |
| Name | (4R)-3-[(2S,3S)-3-[2-[4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6ixd Chain B Residue 101
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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