Structure of PDB 3hfg Chain D Binding Site BS01 |
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Ligand ID | 17R |
InChI | InChI=1S/C20H19F4N5O2S/c1-14-11-27(19-6-5-15(21)9-18(19)20(22,23)24)7-8-29(14)32(30,31)17-4-2-3-16(10-17)28-13-25-12-26-28/h2-6,9-10,12-14H,7-8,11H2,1H3/t14-/m1/s1 |
InChIKey | ALJLAOVBUJZEDK-CQSZACIVSA-N |
SMILES | Software | SMILES |
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CACTVS 3.341 | C[CH]1CN(CCN1[S](=O)(=O)c2cccc(c2)n3cncn3)c4ccc(F)cc4C(F)(F)F | OpenEye OEToolkits 1.5.0 | C[C@@H]1C[N@](CC[N@@]1S(=O)(=O)c2cccc(c2)n3cncn3)c4ccc(cc4C(F)(F)F)F | OpenEye OEToolkits 1.5.0 | CC1CN(CCN1S(=O)(=O)c2cccc(c2)n3cncn3)c4ccc(cc4C(F)(F)F)F | CACTVS 3.341 | C[C@@H]1CN(CCN1[S](=O)(=O)c2cccc(c2)n3cncn3)c4ccc(F)cc4C(F)(F)F | ACDLabs 10.04 | FC(F)(F)c1cc(F)ccc1N2CC(N(CC2)S(=O)(=O)c4cccc(n3ncnc3)c4)C |
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Formula | C20 H19 F4 N5 O2 S |
Name | (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine; (R)-1-(3-(1H-1,2,4-triazol-1-yl)phenylsulfonyl)-4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazine |
ChEMBL | CHEMBL518303 |
DrugBank | |
ZINC | ZINC000039290216
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PDB chain | 3hfg Chain D Residue 1
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Catalytic site (original residue number in PDB) |
S170 Y183 K187 |
Catalytic site (residue number reindexed from 1) |
S146 Y159 K163 |
Enzyme Commision number |
1.1.1.146: 11beta-hydroxysteroid dehydrogenase. 1.1.1.201: 7beta-hydroxysteroid dehydrogenase (NADP(+)). |
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