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概要配置情報関連するPDBエントリー

IAQ

概要
表記:(2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide
組成式:C24 H25 F N6 O
電荷:0
化学式量:432.493 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(2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide
OpenEye OEToolkits1.7.2(Z)-4-(dimethylamino)-N-[7-fluoranyl-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl]-N-methyl-but-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
SMILESACDLabs12.01O=C(\C=C/CN(C)C)N(c2c(F)cc1nc(c3cncn3c1c2)Nc4ccccc4C)C
InChIInChI1.03InChI=1S/C24H25FN6O/c1-16-8-5-6-9-18(16)27-24-22-14-26-15-31(22)21-13-20(17(25)12-19(21)28-24)30(4)23(32)10-7-11-29(2)3/h5-10,12-15H,11H2,1-4H3,(H,27,28)/b10-7-
InChIKeyInChI1.03YMSXHRWUGLAAKL-YFHOEESVSA-N
SMILES_CANONICALCACTVS3.370CN(C)C\C=C/C(=O)N(C)c1cc2n3cncc3c(Nc4ccccc4C)nc2cc1F
SMILESCACTVS3.370CN(C)CC=CC(=O)N(C)c1cc2n3cncc3c(Nc4ccccc4C)nc2cc1F
SMILES_CANONICALOpenEye OEToolkits1.7.2Cc1ccccc1Nc2c3cncn3c4cc(c(cc4n2)F)N(C)C(=O)/C=C\CN(C)C
SMILESOpenEye OEToolkits1.7.2Cc1ccccc1Nc2c3cncn3c4cc(c(cc4n2)F)N(C)C(=O)C=CCN(C)C

222624

件を2024-07-17に公開中

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