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概要配置情報関連するPDBエントリー

614

概要
表記:7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin-1(2H)-one
組成式:C23 H31 N7 O2
電荷:0
化学式量:437.538 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.017-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin-1(2H)-one
OpenEye OEToolkits1.7.07-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)amino]-2-(oxan-4-yl)phthalazin-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
SMILESACDLabs12.01O=C2N(N=C(Nc1cc(nn1)C)c3ccc(cc23)CN4CCN(C)CC4)C5CCOCC5
SMILES_CANONICALCACTVS3.370CN1CCN(CC1)Cc2ccc3C(=NN(C4CCOCC4)C(=O)c3c2)Nc5[nH]nc(C)c5
SMILESCACTVS3.370CN1CCN(CC1)Cc2ccc3C(=NN(C4CCOCC4)C(=O)c3c2)Nc5[nH]nc(C)c5
SMILES_CANONICALOpenEye OEToolkits1.7.0Cc1cc([nH]n1)NC2=NN(C(=O)c3c2ccc(c3)CN4CCN(CC4)C)C5CCOCC5
SMILESOpenEye OEToolkits1.7.0Cc1cc([nH]n1)NC2=NN(C(=O)c3c2ccc(c3)CN4CCN(CC4)C)C5CCOCC5
InChIInChI1.03InChI=1S/C23H31N7O2/c1-16-13-21(26-25-16)24-22-19-4-3-17(15-29-9-7-28(2)8-10-29)14-20(19)23(31)30(27-22)18-5-11-32-12-6-18/h3-4,13-14,18H,5-12,15H2,1-2H3,(H2,24,25,26,27)
InChIKeyInChI1.03IYIPJBAPGVUHNG-UHFFFAOYSA-N

223532

件を2024-08-07に公開中

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