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概要配置情報関連するPDBエントリー

RLA

概要
表記:ethyl 3,5-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxylate
組成式:C17 H18 F3 N O2
電荷:0
化学式量:325.326 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01ethyl 3,5-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxylate
OpenEye OEToolkits2.0.7ethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrrole-2-carboxylate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1(ccc(cc1)Cc2c(nc(C(OCC)=O)c2C)C)C(F)(F)F
InChIInChI1.03InChI=1S/C17H18F3NO2/c1-4-23-16(22)15-10(2)14(11(3)21-15)9-12-5-7-13(8-6-12)17(18,19)20/h5-8,21H,4,9H2,1-3H3
InChIKeyInChI1.03PWRCYLHLZGCFQH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCOC(=O)c1[nH]c(C)c(Cc2ccc(cc2)C(F)(F)F)c1C
SMILESCACTVS3.385CCOC(=O)c1[nH]c(C)c(Cc2ccc(cc2)C(F)(F)F)c1C
SMILES_CANONICALOpenEye OEToolkits2.0.7CCOC(=O)c1c(c(c([nH]1)C)Cc2ccc(cc2)C(F)(F)F)C
SMILESOpenEye OEToolkits2.0.7CCOC(=O)c1c(c(c([nH]1)C)Cc2ccc(cc2)C(F)(F)F)C

227344

件を2024-11-13に公開中

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