Structure of PDB 3oq1 Chain B Binding Site BS02 |
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| Ligand ID | 3OQ |
| InChI | InChI=1S/C18H15F4NO3S/c1-17(24,18(20,21)22)14-3-5-15(6-4-14)27(25,26)16-7-2-12(11-23)10-13(16)8-9-19/h2-7,10,24H,8-9H2,1H3/t17-/m0/s1 |
| InChIKey | HRHAWLGWRWLWQL-KRWDZBQOSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | CC(c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O | | CACTVS 3.370 | C[C@](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F | | ACDLabs 12.01 | O=S(=O)(c1ccc(cc1)C(O)(C)C(F)(F)F)c2ccc(C#N)cc2CCF | | CACTVS 3.370 | C[C](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F | | OpenEye OEToolkits 1.7.6 | C[C@](c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O |
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| Formula | C18 H15 F4 N O3 S |
| Name | 3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000068267190
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| PDB chain | 3oq1 Chain B Residue 293
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| Catalytic site (original residue number in PDB) |
S170 Y183 K187 |
| Catalytic site (residue number reindexed from 1) |
S150 Y163 K167 |
| Enzyme Commision number |
1.1.1.146: 11beta-hydroxysteroid dehydrogenase.
1.1.1.201: 7beta-hydroxysteroid dehydrogenase (NADP(+)). |
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