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概要配置情報関連するPDBエントリー

W8Y

概要
表記:(5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl){2,4-dihydroxy-6-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]phenyl}methanone
組成式:C24 H21 N5 O3
電荷:0
化学式量:427.455 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01(5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl){2,4-dihydroxy-6-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]phenyl}methanone
OpenEye OEToolkits2.0.75,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2-[(2-methyl-5-phenyl-pyrazol-3-yl)amino]-4,6-bis(oxidanyl)phenyl]methanone

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(cc(cc(c1C(=O)N2Cc3c(C2)cccn3)Nc5cc(c4ccccc4)nn5C)O)O
InChIInChI1.03InChI=1S/C24H21N5O3/c1-28-22(12-18(27-28)15-6-3-2-4-7-15)26-19-10-17(30)11-21(31)23(19)24(32)29-13-16-8-5-9-25-20(16)14-29/h2-12,26,30-31H,13-14H2,1H3
InChIKeyInChI1.03BMYNNJVPFOZAKG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4cccnc4C3)c5ccccc5
SMILESCACTVS3.385Cn1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4cccnc4C3)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1c(cc(n1)c2ccccc2)Nc3cc(cc(c3C(=O)N4Cc5cccnc5C4)O)O
SMILESOpenEye OEToolkits2.0.7Cn1c(cc(n1)c2ccccc2)Nc3cc(cc(c3C(=O)N4Cc5cccnc5C4)O)O

227344

件を2024-11-13に公開中

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