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概要配置情報関連するPDBエントリー

PK0

概要
表記:4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
組成式:C19 H14 F3 N3 O3
電荷:0
化学式量:389.328 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
OpenEye OEToolkits1.7.64-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]-2-(trifluoromethyl)benzenecarbonitrile

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01FC(F)(F)c3cc(N2C(=O)N(C)C(c1ccc(O)cc1)(C2=O)C)ccc3C#N
InChIInChI1.03InChI=1S/C19H14F3N3O3/c1-18(12-4-7-14(26)8-5-12)16(27)25(17(28)24(18)2)13-6-3-11(10-23)15(9-13)19(20,21)22/h3-9,26H,1-2H3/t18-/m1/s1
InChIKeyInChI1.03IHPVXUVRRPAUIQ-GOSISDBHSA-N
SMILES_CANONICALCACTVS3.370CN1C(=O)N(c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[C@@]1(C)c3ccc(O)cc3
SMILESCACTVS3.370CN1C(=O)N(c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[C]1(C)c3ccc(O)cc3
SMILES_CANONICALOpenEye OEToolkits1.7.6C[C@]1(C(=O)N(C(=O)N1C)c2ccc(c(c2)C(F)(F)F)C#N)c3ccc(cc3)O
SMILESOpenEye OEToolkits1.7.6CC1(C(=O)N(C(=O)N1C)c2ccc(c(c2)C(F)(F)F)C#N)c3ccc(cc3)O

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件を2024-07-10に公開中

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