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概要配置情報関連するPDBエントリー

QGV

概要
表記:(2-hydroxyphenyl)[3-methyl-1-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]methanone
組成式:C19 H14 N4 O2
電荷:0
化学式量:330.34 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(2-hydroxyphenyl)[3-methyl-1-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]methanone
OpenEye OEToolkits2.0.7(2-hydroxyphenyl)-(3-methyl-1-pyridin-2-yl-pyrazolo[3,4-b]pyridin-5-yl)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
SMILESACDLabs12.01n2cc(cc3c(C)nn(c1ncccc1)c23)C(=O)c4ccccc4O
InChIInChI1.03InChI=1S/C19H14N4O2/c1-12-15-10-13(18(25)14-6-2-3-7-16(14)24)11-21-19(15)23(22-12)17-8-4-5-9-20-17/h2-11,24H,1H3
InChIKeyInChI1.03LFBMVPHWBALPPW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1nn(c2ccccn2)c3ncc(cc13)C(=O)c4ccccc4O
SMILESCACTVS3.385Cc1nn(c2ccccn2)c3ncc(cc13)C(=O)c4ccccc4O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c2cc(cnc2n(n1)c3ccccn3)C(=O)c4ccccc4O
SMILESOpenEye OEToolkits2.0.7Cc1c2cc(cnc2n(n1)c3ccccn3)C(=O)c4ccccc4O

225946

件を2024-10-09に公開中

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