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概要配置情報関連するPDBエントリー

S30

概要
表記:2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
組成式:C25 H21 N7 O2
電荷:0
化学式量:451.48 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs10.042-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
OpenEye OEToolkits1.6.12-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[4,5-e]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-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
SMILESACDLabs10.04O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn5nc(C#CCO)c4c(ncnc45)N
SMILES_CANONICALCACTVS3.352Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(C#CCO)c5c(N)ncnc45
SMILESCACTVS3.352Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(C#CCO)c5c(N)ncnc45
SMILES_CANONICALOpenEye OEToolkits1.6.1Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)C#CCO)c(ncn5)N
SMILESOpenEye OEToolkits1.6.1Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)C#CCO)c(ncn5)N
InChIInChI1.03InChI=1S/C25H21N7O2/c1-15-7-3-4-11-19(15)32-20(29-17-9-5-8-16(2)21(17)25(32)34)13-31-24-22(23(26)27-14-28-24)18(30-31)10-6-12-33/h3-5,7-9,11,14,33H,12-13H2,1-2H3,(H2,26,27,28)
InChIKeyInChI1.03GJBJSDBBRWPDBE-UHFFFAOYSA-N

223532

件を2024-08-07に公開中

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