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概要配置情報関連するPDBエントリー

AZX

概要
表記:4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE
組成式:C19 H18 Cl F3 N2 O5 S
電荷:0
化学式量:478.87 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.044-[(3-chloro-4-{[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino}phenyl)sulfonyl]-N,N-dimethylbenzamide
OpenEye OEToolkits1.5.04-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-propanoyl]amino]phenyl]sulfonyl-N,N-dimethyl-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
SMILESACDLabs10.04Clc1cc(ccc1NC(=O)C(O)(C)C(F)(F)F)S(=O)(=O)c2ccc(C(=O)N(C)C)cc2
SMILES_CANONICALCACTVS3.341CN(C)C(=O)c1ccc(cc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2
SMILESCACTVS3.341CN(C)C(=O)c1ccc(cc1)[S](=O)(=O)c2ccc(NC(=O)[C](C)(O)C(F)(F)F)c(Cl)c2
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@@](C(=O)Nc1ccc(cc1Cl)S(=O)(=O)c2ccc(cc2)C(=O)N(C)C)(C(F)(F)F)O
SMILESOpenEye OEToolkits1.5.0CC(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)c2ccc(cc2)C(=O)N(C)C)(C(F)(F)F)O
InChIInChI1.03InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1
InChIKeyInChI1.03DTDZLJHKVNTQGZ-GOSISDBHSA-N

222415

件を2024-07-10に公開中

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