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概要配置情報関連するPDBエントリー

6HF

概要
表記:N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide
別名:CPT-1691
N-{4-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
組成式:C26 H27 N7 O2
電荷:0
化学式量:469.538 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-{4-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
OpenEye OEToolkits2.0.4~{N}-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]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
SMILESACDLabs12.01CN1CCN(CC1)c2ccc(cc2)Nc5nc3nccc3c(Oc4ccc(cc4)NC(=O)[C@H]=C)n5
InChIInChI1.03InChI=1S/C26H27N7O2/c1-3-23(34)28-18-6-10-21(11-7-18)35-25-22-12-13-27-24(22)30-26(31-25)29-19-4-8-20(9-5-19)33-16-14-32(2)15-17-33/h3-13H,1,14-17H2,2H3,(H,28,34)(H2,27,29,30,31)
InChIKeyInChI1.03LPJIGUIJJBQRTQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2ccc(Nc3nc4[nH]ccc4c(Oc5ccc(NC(=O)C=C)cc5)n3)cc2
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(Nc3nc4[nH]ccc4c(Oc5ccc(NC(=O)C=C)cc5)n3)cc2
SMILES_CANONICALOpenEye OEToolkits2.0.4CN1CCN(CC1)c2ccc(cc2)Nc3nc4c(cc[nH]4)c(n3)Oc5ccc(cc5)NC(=O)C=C
SMILESOpenEye OEToolkits2.0.4CN1CCN(CC1)c2ccc(cc2)Nc3nc4c(cc[nH]4)c(n3)Oc5ccc(cc5)NC(=O)C=C

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件を2024-07-17に公開中

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