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概要配置情報関連するPDBエントリー

T53

概要
表記:N-[2-({3-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide
組成式:C34 H35 N5 O5
電荷:0
化学式量:593.672 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-[2-({3-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide
OpenEye OEToolkits1.9.2N-[2-[[3-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonylamino]methyl]phenyl]methoxy]phenyl]-3-nitro-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=[N+]([O-])c1cccc(c1)C(=O)Nc2ccccc2OCc3cc(ccc3)CNC(=O)c4ccc(cc4)CN5CCN(CC5)C
InChIInChI1.03InChI=1S/C34H35N5O5/c1-37-16-18-38(19-17-37)23-25-12-14-28(15-13-25)33(40)35-22-26-6-4-7-27(20-26)24-44-32-11-3-2-10-31(32)36-34(41)29-8-5-9-30(21-29)39(42)43/h2-15,20-21H,16-19,22-24H2,1H3,(H,35,40)(H,36,41)
InChIKeyInChI1.03SBYMRRQFPFQPFC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(COc4ccccc4NC(=O)c5cccc(c5)[N+]([O-])=O)c3
SMILESCACTVS3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(COc4ccccc4NC(=O)c5cccc(c5)[N+]([O-])=O)c3
SMILES_CANONICALOpenEye OEToolkits1.9.2CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(c3)COc4ccccc4NC(=O)c5cccc(c5)[N+](=O)[O-]
SMILESOpenEye OEToolkits1.9.2CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(c3)COc4ccccc4NC(=O)c5cccc(c5)[N+](=O)[O-]

227344

件を2024-11-13に公開中

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