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概要配置情報関連するPDBエントリー

4YH

概要
表記:(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
組成式:C27 H38 N2 O4
電荷:0
化学式量:454.602 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
OpenEye OEToolkits1.9.2(2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01COc1c(OC)ccc(c1)C(C(C)C)(C#N)CCCN(C)CCc2ccc(OC)c(c2)OC
InChIInChI1.03InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1
InChIKeyInChI1.03SGTNSNPWRIOYBX-MHZLTWQESA-N
SMILES_CANONICALCACTVS3.385COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
SMILESCACTVS3.385COc1ccc(CCN(C)CCC[C](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
SMILES_CANONICALOpenEye OEToolkits1.9.2CC(C)[C@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
SMILESOpenEye OEToolkits1.9.2CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC

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件を2024-07-10に公開中

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