Structure of PDB 5tdi Chain A Binding Site BS01 |
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| Ligand ID | 7AS |
| InChI | InChI=1S/C25H29F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,15,20-21,30-31H,12-14H2,1-3H3,(H,32,33)/b30-15-/t20-,21-/m0/s1 |
| InChIKey | ZVRLJSQZXQQABF-OLOBTLGRSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NC3(CC3)C=N | | OpenEye OEToolkits 2.0.6 | [H]/N=C\C1(CC1)NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(cc2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F | | ACDLabs 12.01 | c2cc(c1ccc(S(=O)(C)=O)cc1)ccc2C(NC(CC(C)(C)F)C(=O)NC3(CC3)[C@H]=N)C(F)(F)F | | OpenEye OEToolkits 2.0.6 | CC(C)(CC(C(=O)NC1(CC1)C=N)NC(c2ccc(cc2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F)F | | CACTVS 3.385 | CC(C)(F)C[CH](N[CH](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NC3(CC3)C=N |
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| Formula | C25 H29 F4 N3 O3 S |
| Name | 4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl }-L-leucinamide;
covalently linked Odanacatib |
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| ZINC |
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| PDB chain | 5tdi Chain A Residue 301
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