Structure of PDB 3hq5 Chain B Binding Site BS01 |
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Ligand ID | GKK |
InChI | InChI=1S/C20H19ClF3N3/c1-26-9-8-17(13-26)27(16-7-6-14(11-25)19(21)10-16)12-15-4-2-3-5-18(15)20(22,23)24/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1 |
InChIKey | HMOAZJHSXXENHE-KRWDZBQOSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.5.0 | CN1CCC(C1)N(Cc2ccccc2C(F)(F)F)c3ccc(c(c3)Cl)C#N | OpenEye OEToolkits 1.5.0 | C[N@]1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(c(c3)Cl)C#N | CACTVS 3.341 | CN1CC[CH](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3 | ACDLabs 10.04 | FC(F)(F)c1c(cccc1)CN(c2ccc(C#N)c(Cl)c2)C3CCN(C)C3 | CACTVS 3.341 | CN1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3 |
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Formula | C20 H19 Cl F3 N3 |
Name | 2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile |
ChEMBL | CHEMBL558664 |
DrugBank | |
ZINC | ZINC000043066029
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PDB chain | 3hq5 Chain B Residue 2
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Enzyme Commision number |
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