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概要配置情報関連するPDBエントリー

NQJ

概要
表記:methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate
組成式:C23 H20 Cl F3 N2 O5 S2
電荷:0
化学式量:560.994 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate
OpenEye OEToolkits2.0.7methyl (2~{R})-2-[[5-[[2-chloranyl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methyl-thiophen-2-yl]carbonylamino]-3-phenyl-propanoate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01COC(C(Cc1ccccc1)NC(c3cc(C)c(S(Nc2c(ccc(c2)C(F)(F)F)Cl)(=O)=O)s3)=O)=O
InChIInChI1.03InChI=1S/C23H20ClF3N2O5S2/c1-13-10-19(20(30)28-18(21(31)34-2)11-14-6-4-3-5-7-14)35-22(13)36(32,33)29-17-12-15(23(25,26)27)8-9-16(17)24/h3-10,12,18,29H,11H2,1-2H3,(H,28,30)/t18-/m1/s1
InChIKeyInChI1.03YYXGZAWTALWJLJ-GOSISDBHSA-N
SMILES_CANONICALCACTVS3.385COC(=O)[C@@H](Cc1ccccc1)NC(=O)c2sc(c(C)c2)[S](=O)(=O)Nc3cc(ccc3Cl)C(F)(F)F
SMILESCACTVS3.385COC(=O)[CH](Cc1ccccc1)NC(=O)c2sc(c(C)c2)[S](=O)(=O)Nc3cc(ccc3Cl)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(sc1S(=O)(=O)Nc2cc(ccc2Cl)C(F)(F)F)C(=O)N[C@H](Cc3ccccc3)C(=O)OC
SMILESOpenEye OEToolkits2.0.7Cc1cc(sc1S(=O)(=O)Nc2cc(ccc2Cl)C(F)(F)F)C(=O)NC(Cc3ccccc3)C(=O)OC

224931

件を2024-09-11に公開中

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