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概要配置情報関連するPDBエントリー

4CX

概要
表記:N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
組成式:C28 H27 F3 N2 O3 S
電荷:0
化学式量:528.586 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-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
OpenEye OEToolkits1.9.2N-[4-[3-cyano-4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)phenyl]-2-(4-ethylsulfonylphenyl)ethanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01N(C(Cc1ccc(cc1)S(=O)(=O)CC)=O)c3ccc(c2ccc(CC(C)C)c(c2)C#N)c(c3)C(F)(F)F
InChIInChI1.03InChI=1S/C28H27F3N2O3S/c1-4-37(35,36)24-10-5-19(6-11-24)14-27(34)33-23-9-12-25(26(16-23)28(29,30)31)21-8-7-20(13-18(2)3)22(15-21)17-32/h5-12,15-16,18H,4,13-14H2,1-3H3,(H,33,34)
InChIKeyInChI1.03IDDOTRDVQFMFJR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(c3ccc(CC(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1
SMILESCACTVS3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(c3ccc(CC(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1
SMILES_CANONICALOpenEye OEToolkits1.9.2CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)c3ccc(c(c3)C#N)CC(C)C
SMILESOpenEye OEToolkits1.9.2CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)c3ccc(c(c3)C#N)CC(C)C

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件を2024-07-17に公開中

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