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概要配置情報関連するPDBエントリー

053

概要
表記:1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
組成式:C21 H15 F3 N4 O3
電荷:0
化学式量:428.364 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
OpenEye OEToolkits1.7.21-[(2-azanylpyridin-4-yl)methyl]-3-(2-oxidanylidene-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

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)c1cc2c(cc1)n(c(c2C3=CC=CNC3=O)C(=O)O)Cc4ccnc(N)c4
InChIInChI1.03InChI=1S/C21H15F3N4O3/c22-21(23,24)12-3-4-15-14(9-12)17(13-2-1-6-27-19(13)29)18(20(30)31)28(15)10-11-5-7-26-16(25)8-11/h1-9H,10H2,(H2,25,26)(H,27,29)(H,30,31)
InChIKeyInChI1.03CNFSTRPHYZHTGV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Nc1cc(Cn2c3ccc(cc3c(C4=CC=CNC4=O)c2C(O)=O)C(F)(F)F)ccn1
SMILESCACTVS3.370Nc1cc(Cn2c3ccc(cc3c(C4=CC=CNC4=O)c2C(O)=O)C(F)(F)F)ccn1
SMILES_CANONICALOpenEye OEToolkits1.7.2c1cc2c(cc1C(F)(F)F)c(c(n2Cc3ccnc(c3)N)C(=O)O)C4=CC=CNC4=O
SMILESOpenEye OEToolkits1.7.2c1cc2c(cc1C(F)(F)F)c(c(n2Cc3ccnc(c3)N)C(=O)O)C4=CC=CNC4=O

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件を2024-09-11に公開中

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