Structure of PDB 1hwi Chain A Binding Site BS01 |
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| Ligand ID | 115 |
| InChI | InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 |
| InChIKey | FJLGEFLZQAZZCD-MCBHFWOFSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC(C)n1c2ccccc2c(c3ccc(F)cc3)c1C=C[CH](O)C[CH](O)CC(O)=O | | OpenEye OEToolkits 1.7.6 | CC(C)n1c2ccccc2c(c1/C=C/[C@H](C[C@H](CC(=O)O)O)O)c3ccc(cc3)F | | OpenEye OEToolkits 1.7.6 | CC(C)n1c2ccccc2c(c1C=CC(CC(CC(=O)O)O)O)c3ccc(cc3)F | | CACTVS 3.385 | CC(C)n1c2ccccc2c(c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(O)=O | | ACDLabs 12.01 | c12ccccc1n(c(c2c3ccc(cc3)F)\C=C\C(CC(O)CC(=O)O)O)C(C)C |
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| Formula | C24 H26 F N O4 |
| Name | (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid;
FLUVASTATIN |
| ChEMBL | CHEMBL1078 |
| DrugBank | |
| ZINC | ZINC000001886617
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| PDB chain | 1hwi Chain A Residue 2
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| Catalytic site (original residue number in PDB) |
E559 K691 D767 |
| Catalytic site (residue number reindexed from 1) |
E90 K222 D298 |
| Enzyme Commision number |
1.1.1.34: hydroxymethylglutaryl-CoA reductase (NADPH). |
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