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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-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N-(2,4-dimethylpentan-3-yl)ethanamide
組成式:C24 H34 N2 O5 S
電荷:0
化学式量:462.602 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~2~-(3,4-dimethoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-N~2~-[(4-methylphenyl)sulfonyl]glycinamide
OpenEye OEToolkits1.7.62-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N-(2,4-dimethylpentan-3-yl)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
SMILESACDLabs12.01O=S(c1ccc(cc1)C)(=O)N(CC(NC(C(C)C)C(C)C)=O)c2ccc(c(c2)OC)OC
InChIInChI1.03InChI=1S/C24H34N2O5S/c1-16(2)24(17(3)4)25-23(27)15-26(19-10-13-21(30-6)22(14-19)31-7)32(28,29)20-11-8-18(5)9-12-20/h8-14,16-17,24H,15H2,1-7H3,(H,25,27)
InChIKeyInChI1.03WYLSGWZVDHQRNX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1OC)N(CC(=O)NC(C(C)C)C(C)C)[S](=O)(=O)c2ccc(C)cc2
SMILESCACTVS3.385COc1ccc(cc1OC)N(CC(=O)NC(C(C)C)C(C)C)[S](=O)(=O)c2ccc(C)cc2
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1ccc(cc1)S(=O)(=O)[N@@](CC(=O)NC(C(C)C)C(C)C)c2ccc(c(c2)OC)OC
SMILESOpenEye OEToolkits1.7.6Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(c(c2)OC)OC

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件を2024-09-25に公開中

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