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概要配置情報関連するPDBエントリー

ZT0

概要
表記:(4-CARBOXY-1,3-BENZODIOXOL-5-YL)-N-{2-[(4-METHOXYBENZYL)CARBAMOYL]BENZYL}-N-METHYLMETHANAMINIUM
組成式:C26 H27 N2 O6
電荷:1
化学式量:463.502 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(4-carboxy-1,3-benzodioxol-5-yl)-N-{2-[(4-methoxybenzyl)carbamoyl]benzyl}-N-methylmethanaminium
OpenEye OEToolkits1.7.2(4-carboxy-1,3-benzodioxol-5-yl)methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-methyl-azanium

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(NCc1ccc(OC)cc1)c2ccccc2C[NH+](C)Cc3ccc4OCOc4c3C(=O)O
InChIInChI1.03InChI=1S/C26H26N2O6/c1-28(15-19-9-12-22-24(34-16-33-22)23(19)26(30)31)14-18-5-3-4-6-21(18)25(29)27-13-17-7-10-20(32-2)11-8-17/h3-12H,13-16H2,1-2H3,(H,27,29)(H,30,31)/p+1
InChIKeyInChI1.03YWMUPSLVZDTDIZ-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.370COc1ccc(CNC(=O)c2ccccc2C[NH+](C)Cc3ccc4OCOc4c3C(O)=O)cc1
SMILESCACTVS3.370COc1ccc(CNC(=O)c2ccccc2C[NH+](C)Cc3ccc4OCOc4c3C(O)=O)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.2C[NH+](Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3ccc4c(c3C(=O)O)OCO4
SMILESOpenEye OEToolkits1.7.2C[NH+](Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3ccc4c(c3C(=O)O)OCO4

224201

件を2024-08-28に公開中

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