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概要配置情報関連するPDBエントリー

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概要
表記:2-{[4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
組成式:C28 H22 F N7 O2
電荷:0
化学式量:507.518 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-fluoro-4-hydroxyphenyl)-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-fluoro-4-hydroxy-phenyl)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
SMILESACDLabs10.04Fc6c(O)ccc(c2nn(c1ncnc(c12)N)CC4=Nc5cccc(c5C(=O)N4c3ccccc3C)C)c6
SMILES_CANONICALCACTVS3.352Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5ccc(O)c(F)c5)c6c(N)ncnc46
SMILESCACTVS3.352Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5ccc(O)c(F)c5)c6c(N)ncnc46
SMILES_CANONICALOpenEye OEToolkits1.6.1Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)c6ccc(c(c6)F)O)c(ncn5)N
SMILESOpenEye OEToolkits1.6.1Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)c6ccc(c(c6)F)O)c(ncn5)N
InChIInChI1.03InChI=1S/C28H22FN7O2/c1-15-6-3-4-9-20(15)36-22(33-19-8-5-7-16(2)23(19)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-11-21(37)18(29)12-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32)
InChIKeyInChI1.03TYLTZPAGUBOPCU-UHFFFAOYSA-N

224931

件を2024-09-11に公開中

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