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概要配置情報関連するPDBエントリー

J9G

概要
表記:3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
組成式:C19 H14 F2 N4 O
電荷:0
化学式量:352.337 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.013-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
OpenEye OEToolkits2.0.66-[[2,4-bis(fluoranyl)phenyl]amino]-3-(phenylmethyl)-1~{H}-imidazo[4,5-b]pyridin-2-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
SMILESACDLabs12.01c4c(Nc1cnc2c(c1)NC(N2Cc3ccccc3)=O)c(cc(c4)F)F
InChIInChI1.03InChI=1S/C19H14F2N4O/c20-13-6-7-16(15(21)8-13)23-14-9-17-18(22-10-14)25(19(26)24-17)11-12-4-2-1-3-5-12/h1-10,23H,11H2,(H,24,26)
InChIKeyInChI1.03SCEQLDKCKSDIGD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1ccc(Nc2cnc3N(Cc4ccccc4)C(=O)Nc3c2)c(F)c1
SMILESCACTVS3.385Fc1ccc(Nc2cnc3N(Cc4ccccc4)C(=O)Nc3c2)c(F)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)CN2c3c(cc(cn3)Nc4ccc(cc4F)F)NC2=O
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CN2c3c(cc(cn3)Nc4ccc(cc4F)F)NC2=O

225946

件を2024-10-09に公開中

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