Structure of PDB 1hwl Chain C Binding Site BS03 |
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| Ligand ID | FBI |
| InChI | InChI=1S/C22H30FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-8,13,16-17,27-28H,9-12H2,1-4H3,(H,29,30)/t16-,17-/m1/s1 |
| InChIKey | ZVPAUNJUMAQCNK-IAGOWNOFSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CC(C)c1nc(nc(c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(O)=O)N(C)[S](C)(=O)=O | | ACDLabs 10.04 | O=S(=O)(N(c1nc(c(c(n1)C(C)C)CCC(O)CC(O)CC(=O)O)c2ccc(F)cc2)C)C | | OpenEye OEToolkits 1.5.0 | CC(C)c1c(c(nc(n1)N(C)S(=O)(=O)C)c2ccc(cc2)F)CC[C@H](C[C@H](CC(=O)O)O)O | | OpenEye OEToolkits 1.5.0 | CC(C)c1c(c(nc(n1)N(C)S(=O)(=O)C)c2ccc(cc2)F)CCC(CC(CC(=O)O)O)O | | CACTVS 3.341 | CC(C)c1nc(nc(c2ccc(F)cc2)c1CC[CH](O)C[CH](O)CC(O)=O)N(C)[S](C)(=O)=O |
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| Formula | C22 H30 F N3 O6 S |
| Name | 7-[4-(4-FLUORO-PHENYL)-6-ISOPROPYL-2-(METHANESULFONYL-METHYL-AMINO)-PYRIMIDIN-5-YL] -3,5-DIHYDROXY-HEPTANOIC ACID;
ROSUVASTATIN |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000033821292
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| PDB chain | 1hwl Chain D Residue 3
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| Catalytic site (original residue number in PDB) |
E559 K691 D767 |
| Catalytic site (residue number reindexed from 1) |
E97 K229 D305 |
| Enzyme Commision number |
1.1.1.34: hydroxymethylglutaryl-CoA reductase (NADPH). |
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