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概要配置情報関連するPDBエントリー

OV0

概要
表記:2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one
組成式:C24 H18 F2 N4 O2
電荷:0
化学式量:432.422 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-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one
OpenEye OEToolkits2.0.72-[2,6-bis(fluoranyl)phenyl]-4-[(4-pyrrolidin-1-ylcarbonylphenyl)amino]pyrrolo[3,4-b]pyridin-5-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
SMILESACDLabs12.01O=C(c1ccc(Nc2cc(nc3C=NC(=O)c32)c2c(F)cccc2F)cc1)N1CCCC1
InChIInChI1.03InChI=1S/C24H18F2N4O2/c25-16-4-3-5-17(26)21(16)18-12-19(22-20(29-18)13-27-23(22)31)28-15-8-6-14(7-9-15)24(32)30-10-1-2-11-30/h3-9,12-13H,1-2,10-11H2,(H,28,29)
InChIKeyInChI1.03IIQPGWZFSIWDHM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1cccc(F)c1c2cc(Nc3ccc(cc3)C(=O)N4CCCC4)c5C(=O)N=Cc5n2
SMILESCACTVS3.385Fc1cccc(F)c1c2cc(Nc3ccc(cc3)C(=O)N4CCCC4)c5C(=O)N=Cc5n2
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c(c(c1)F)c2cc(c3c(n2)C=NC3=O)Nc4ccc(cc4)C(=O)N5CCCC5)F
SMILESOpenEye OEToolkits2.0.7c1cc(c(c(c1)F)c2cc(c3c(n2)C=NC3=O)Nc4ccc(cc4)C(=O)N5CCCC5)F

222415

件を2024-07-10に公開中

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