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概要配置情報関連するPDBエントリー

FBI

概要
表記:7-[4-(4-FLUORO-PHENYL)-6-ISOPROPYL-2-(METHANESULFONYL-METHYL-AMINO)-PYRIMIDIN-5-YL] -3,5-DIHYDROXY-HEPTANOIC ACID
別名:ROSUVASTATIN
組成式:C22 H30 F N3 O6 S
電荷:0
化学式量:483.554 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(3R,5R)-7-{4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyheptanoic acid
OpenEye OEToolkits1.5.0(3R,5R)-7-[4-(4-fluorophenyl)-2-(methyl-methylsulfonyl-amino)-6-propan-2-yl-pyrimidin-5-yl]-3,5-dihydroxy-heptanoic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=S(=O)(N(c1nc(c(c(n1)C(C)C)CCC(O)CC(O)CC(=O)O)c2ccc(F)cc2)C)C
SMILES_CANONICALCACTVS3.341CC(C)c1nc(nc(c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(O)=O)N(C)[S](C)(=O)=O
SMILESCACTVS3.341CC(C)c1nc(nc(c2ccc(F)cc2)c1CC[CH](O)C[CH](O)CC(O)=O)N(C)[S](C)(=O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(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
SMILESOpenEye OEToolkits1.5.0CC(C)c1c(c(nc(n1)N(C)S(=O)(=O)C)c2ccc(cc2)F)CCC(CC(CC(=O)O)O)O
InChIInChI1.03InChI=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
InChIKeyInChI1.03ZVPAUNJUMAQCNK-IAGOWNOFSA-N

222415

件を2024-07-10に公開中

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