Structure of PDB 4okw Chain A Binding Site BS02 |
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| Ligand ID | 198 |
| InChI | InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 |
| InChIKey | LKJPYSCBVHEWIU-KRWDZBQOSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=C(Nc1cc(c(C#N)cc1)C(F)(F)F)C(O)(C)CS(=O)(=O)c2ccc(F)cc2 | | OpenEye OEToolkits 1.5.0 | C[C@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O | | CACTVS 3.341 | C[C](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F | | CACTVS 3.341 | C[C@](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F | | OpenEye OEToolkits 1.5.0 | CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O |
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| Formula | C18 H14 F4 N2 O4 S |
| Name | R-BICALUTAMIDE;
(2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-FLUOROPHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE |
| ChEMBL | CHEMBL63560 |
| DrugBank | DB02932 |
| ZINC | ZINC000000538564
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| PDB chain | 4okw Chain A Residue 1001
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