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概要配置情報関連するPDBエントリー

FT7

概要
表記:1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide
組成式:C27 H26 F2 N2 O
電荷:0
化学式量:432.505 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide
OpenEye OEToolkits2.0.61-[[2,4-bis(fluoranyl)phenyl]methyl]-2,3-dimethyl-~{N}-[(1~{R})-1-phenylpropyl]indole-5-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CCC(c1ccccc1)NC(=O)c2ccc4c(c2)c(c(C)n4Cc3c(F)cc(cc3)F)C
InChIInChI1.03InChI=1S/C27H26F2N2O/c1-4-25(19-8-6-5-7-9-19)30-27(32)20-11-13-26-23(14-20)17(2)18(3)31(26)16-21-10-12-22(28)15-24(21)29/h5-15,25H,4,16H2,1-3H3,(H,30,32)/t25-/m1/s1
InChIKeyInChI1.03BLRMZPQNLCVHEV-RUZDIDTESA-N
SMILES_CANONICALCACTVS3.385CC[C@@H](NC(=O)c1ccc2n(Cc3ccc(F)cc3F)c(C)c(C)c2c1)c4ccccc4
SMILESCACTVS3.385CC[CH](NC(=O)c1ccc2n(Cc3ccc(F)cc3F)c(C)c(C)c2c1)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.6CC[C@H](c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4F)F)C)C
SMILESOpenEye OEToolkits2.0.6CCC(c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4F)F)C)C

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件を2024-07-17に公開中

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