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概要配置情報関連するPDBエントリー

5CE

概要
表記:(1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol
組成式:C17 H21 F3 O2
電荷:0
化学式量:314.343 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol
OpenEye OEToolkits1.9.2(1S,3aR,5S,7aS)-7a-methyl-5-[4-oxidanyl-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1cc(c(cc1O)C(F)(F)F)C3CC2CCC(C2(CC3)C)O
InChIInChI1.03InChI=1S/C17H21F3O2/c1-16-7-6-10(8-11(16)2-5-15(16)22)13-4-3-12(21)9-14(13)17(18,19)20/h3-4,9-11,15,21-22H,2,5-8H2,1H3/t10-,11+,15-,16-/m0/s1
InChIKeyInChI1.03XVVWOISMGPCHID-OJXGSEEGSA-N
SMILES_CANONICALCACTVS3.385C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(O)cc3C(F)(F)F
SMILESCACTVS3.385C[C]12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)cc3C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.9.2C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(cc3C(F)(F)F)O
SMILESOpenEye OEToolkits1.9.2CC12CCC(CC1CCC2O)c3ccc(cc3C(F)(F)F)O

224572

件を2024-09-04に公開中

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