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概要配置情報関連するPDBエントリー

2ZY

概要
表記:(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2-methyl-3-(2,2,2-trifluoroethyl)-3,5-dihydro-4H-imidazol-4-one
組成式:C13 H9 F5 N2 O2
電荷:0
化学式量:320.215 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(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2-methyl-3-(2,2,2-trifluoroethyl)-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits1.7.6(5Z)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-methyl-3-[2,2,2-tris(fluoranyl)ethyl]imidazol-4-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C1C(\N=C(N1CC(F)(F)F)C)=C\c2cc(F)c(O)c(F)c2
InChIInChI1.03InChI=1S/C13H9F5N2O2/c1-6-19-10(12(22)20(6)5-13(16,17)18)4-7-2-8(14)11(21)9(15)3-7/h2-4,21H,5H2,1H3/b10-4-
InChIKeyInChI1.03AWYCLBWNRONMQC-WMZJFQQLSA-N
SMILES_CANONICALCACTVS3.385CC1=NC(=C/c2cc(F)c(O)c(F)c2)\C(=O)N1CC(F)(F)F
SMILESCACTVS3.385CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1CC(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.6CC1=N/C(=C\c2cc(c(c(c2)F)O)F)/C(=O)N1CC(F)(F)F
SMILESOpenEye OEToolkits1.7.6CC1=NC(=Cc2cc(c(c(c2)F)O)F)C(=O)N1CC(F)(F)F

222415

件を2024-07-10に公開中

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