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| Ligand ID | WKF |
| InChI | InChI=1S/C35H39N7O3S/c43-32(39-25-11-3-7-22-9-5-19-37-29(22)25)35(33(44)40-26-12-4-8-23-10-6-20-38-30(23)26)16-14-24(15-17-35)36-18-2-1-13-28-31-27(21-46-28)41-34(45)42-31/h3-12,19-20,24,27-28,31,36H,1-2,13-18,21H2,(H,39,43)(H,40,44)(H2,41,42,45)/t27-,28-,31-/m0/s1 |
| InChIKey | RCUCAUCKUVJHRT-QYDYLWNGSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | O=C1N[CH]2CS[CH](CCCCNC3CCC(CC3)(C(=O)Nc4cccc5cccnc45)C(=O)Nc6cccc7cccnc67)[CH]2N1 | | CACTVS 3.385 | O=C1N[C@H]2CS[C@@H](CCCCNC3CCC(CC3)(C(=O)Nc4cccc5cccnc45)C(=O)Nc6cccc7cccnc67)[C@H]2N1 | | OpenEye OEToolkits 2.0.7 | c1cc2cccnc2c(c1)NC(=O)C3(CCC(CC3)NCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)C(=O)Nc6cccc7c6nccc7 | | OpenEye OEToolkits 2.0.7 | c1cc2cccnc2c(c1)NC(=O)C3(CCC(CC3)NCCCCC4C5C(CS4)NC(=O)N5)C(=O)Nc6cccc7c6nccc7 |
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| Formula | C35 H39 N7 O3 S |
| Name | 4-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-~{N}1,~{N}1'-di(quinolin-8-yl)cyclohexane-1,1-dicarboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8qq3 Chain A Residue 201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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