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概要配置情報関連するPDBエントリー

LKQ

概要
表記:~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-carboxamide
組成式:C25 H24 N8 O2
電荷:0
化学式量:468.51 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.7~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C25H24N8O2/c1-14-11-28-25(30-20-13-33(3)32-24(20)35-4)31-21(14)18-12-27-22-17(18)7-5-9-19(22)29-23(34)16-8-6-10-26-15(16)2/h5-13,27H,1-4H3,(H,29,34)(H,28,30,31)
InChIKeyInChI1.03VVOKUJIAOSWPTI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1nn(C)cc1Nc2ncc(C)c(n2)c3c[nH]c4c(NC(=O)c5cccnc5C)cccc34
SMILESCACTVS3.385COc1nn(C)cc1Nc2ncc(C)c(n2)c3c[nH]c4c(NC(=O)c5cccnc5C)cccc34
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cnc(nc1c2c[nH]c3c2cccc3NC(=O)c4cccnc4C)Nc5cn(nc5OC)C
SMILESOpenEye OEToolkits2.0.7Cc1cnc(nc1c2c[nH]c3c2cccc3NC(=O)c4cccnc4C)Nc5cn(nc5OC)C

222624

件を2024-07-17に公開中

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