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概要配置情報関連するPDBエントリー

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概要
表記:2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate
組成式:C21 H13 Br3 N2 O5
電荷:0
化学式量:613.05 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate
OpenEye OEToolkits2.0.6[2,4-bis(bromanyl)-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] 4-bromanylbenzoate

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-])c1c(cccc1)C(NCc2c(c(cc(c2)Br)Br)OC(c3ccc(Br)cc3)=O)=O
InChIInChI1.03InChI=1S/C21H13Br3N2O5/c22-14-7-5-12(6-8-14)21(28)31-19-13(9-15(23)10-17(19)24)11-25-20(27)16-3-1-2-4-18(16)26(29)30/h1-10H,11H2,(H,25,27)
InChIKeyInChI1.03KBKZNODCWQTWQF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccc(Br)cc3
SMILESCACTVS3.385[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccc(Br)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccc(cc3)Br)Br)Br)[N+](=O)[O-]
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccc(cc3)Br)Br)Br)[N+](=O)[O-]

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件を2024-07-17に公開中

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