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概要配置情報関連するPDBエントリー

892

概要
表記:3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE
組成式:C23 H18 Br2 N2 O7 S2
電荷:0
化学式量:658.336 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.043-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide
OpenEye OEToolkits1.5.03-(3,5-dibromo-4-hydroxy-phenyl)carbonyl-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=S(=O)(N)c1ccc(cc1)NS(=O)(=O)c4ccc2c(oc(c2C(=O)c3cc(Br)c(O)c(Br)c3)CC)c4
SMILES_CANONICALCACTVS3.341CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)Nc4ccc(cc4)[S](N)(=O)=O
SMILESCACTVS3.341CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)Nc4ccc(cc4)[S](N)(=O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CCc1c(c2ccc(cc2o1)S(=O)(=O)Nc3ccc(cc3)S(=O)(=O)N)C(=O)c4cc(c(c(c4)Br)O)Br
SMILESOpenEye OEToolkits1.5.0CCc1c(c2ccc(cc2o1)S(=O)(=O)Nc3ccc(cc3)S(=O)(=O)N)C(=O)c4cc(c(c(c4)Br)O)Br
InChIInChI1.03InChI=1S/C23H18Br2N2O7S2/c1-2-19-21(22(28)12-9-17(24)23(29)18(25)10-12)16-8-7-15(11-20(16)34-19)36(32,33)27-13-3-5-14(6-4-13)35(26,30)31/h3-11,27,29H,2H2,1H3,(H2,26,30,31)
InChIKeyInChI1.03VSYGXLAJQDAWCZ-UHFFFAOYSA-N

226262

件を2024-10-16に公開中

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