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概要配置情報PCM/PTM関連するPDBエントリー

WFD

概要
表記:1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one
組成式:C27 H34 N8 O
電荷:0
化学式量:486.612 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.011-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one
OpenEye OEToolkits2.0.71-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-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
SMILESACDLabs12.01CN1CCN(CC1)c2nc(nc(c2)Nc3cc(C)nn3)c4ccc(cc4)C5CCN(CC5)C(/C=C)=O
InChIInChI1.03InChI=1S/C27H34N8O/c1-4-26(36)35-11-9-21(10-12-35)20-5-7-22(8-6-20)27-29-23(28-24-17-19(2)31-32-24)18-25(30-27)34-15-13-33(3)14-16-34/h4-8,17-18,21H,1,9-16H2,2-3H3,(H2,28,29,30,31,32)
InChIKeyInChI1.03GPGFFJPUFNKAFY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(n2)c4ccc(cc4)C5CCN(CC5)C(=O)C=C
SMILESCACTVS3.385CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(n2)c4ccc(cc4)C5CCN(CC5)C(=O)C=C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc([nH]n1)Nc2cc(nc(n2)c3ccc(cc3)C4CCN(CC4)C(=O)C=C)N5CCN(CC5)C
SMILESOpenEye OEToolkits2.0.7Cc1cc([nH]n1)Nc2cc(nc(n2)c3ccc(cc3)C4CCN(CC4)C(=O)C=C)N5CCN(CC5)C

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件を2026-04-22に公開中

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