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概要配置情報関連するPDBエントリー

496

概要
表記:2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
組成式:C16 H17 F3 N4 O3 S
電荷:0
化学式量:402.391 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OpenEye OEToolkits1.7.62-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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)c1nn(cc1CO)CC(=O)Nc2sc3c(c2C(=O)N)CCCC3
InChIInChI1.03InChI=1S/C16H17F3N4O3S/c17-16(18,19)13-8(7-24)5-23(22-13)6-11(25)21-15-12(14(20)26)9-3-1-2-4-10(9)27-15/h5,24H,1-4,6-7H2,(H2,20,26)(H,21,25)
InChIKeyInChI1.03ZGRBZBGNPZBNLW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370NC(=O)c1c(NC(=O)Cn2cc(CO)c(n2)C(F)(F)F)sc3CCCCc13
SMILESCACTVS3.370NC(=O)c1c(NC(=O)Cn2cc(CO)c(n2)C(F)(F)F)sc3CCCCc13
SMILES_CANONICALOpenEye OEToolkits1.7.6c1c(c(nn1CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)C(F)(F)F)CO
SMILESOpenEye OEToolkits1.7.6c1c(c(nn1CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)C(F)(F)F)CO

224931

件を2024-09-11に公開中

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