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概要配置情報関連するPDBエントリー

VO7

概要
表記:N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
別名:AZ5104
組成式:C27 H31 N7 O2
電荷:0
化学式量:485.581 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)prop-2-enamide
OpenEye OEToolkits2.0.7~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-[[4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-phenyl]prop-2-enamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1c(NC([C@H]=C)=O)c(cc(c1Nc4nc(c2c3c(nc2)cccc3)ccn4)OC)N(C)CCN(C)C
InChIInChI1.03InChI=1S/C27H31N7O2/c1-6-26(35)30-22-15-23(25(36-5)16-24(22)34(4)14-13-33(2)3)32-27-28-12-11-21(31-27)19-17-29-20-10-8-7-9-18(19)20/h6-12,15-17,29H,1,13-14H2,2-5H3,(H,30,35)(H,28,31,32)
InChIKeyInChI1.03IQNVEOMHJHBNHC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3c[nH]c4ccccc34
SMILESCACTVS3.385COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3c[nH]c4ccccc34
SMILES_CANONICALOpenEye OEToolkits2.0.7CN(C)CCN(C)c1cc(c(cc1NC(=O)C=C)Nc2nccc(n2)c3c[nH]c4c3cccc4)OC
SMILESOpenEye OEToolkits2.0.7CN(C)CCN(C)c1cc(c(cc1NC(=O)C=C)Nc2nccc(n2)c3c[nH]c4c3cccc4)OC

224931

件を2024-09-11に公開中

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