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概要配置情報関連するPDBエントリー

AAV

概要
表記:N-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxo-quinazolin-3-yl]benzamide
組成式:C24 H24 N6 O3
電荷:0
化学式量:444.486 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]-N-(1,2-oxazol-3-yl)benzamide
OpenEye OEToolkits1.9.24-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]-N-(1,2-oxazol-3-yl)benzamide

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(c4ccc(c(N3C=Nc2ccc(N1CCN(C)CC1)cc2C3=O)c4)C)Nc5nocc5
InChIInChI1.03InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)26-22-7-12-33-27-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-10-8-28(2)9-11-29/h3-7,12-15H,8-11H2,1-2H3,(H,26,27,31)
InChIKeyInChI1.03SWLHHASUIJPBPZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)Nc5ccon5
SMILESCACTVS3.385CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)Nc5ccon5
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)C(=O)Nc5ccon5
SMILESOpenEye OEToolkits1.9.2Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)C(=O)Nc5ccon5

223532

件を2024-08-07に公開中

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