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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:N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide
組成式:C15 H15 F6 N3 O
電荷:0
化学式量:367.29 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide
OpenEye OEToolkits1.5.0(2S)-2-[[4-cyano-3-(trifluoromethyl)phenyl]-(2,2,2-trifluoroethyl)amino]-N,N-dimethyl-propanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=C(N(C)C)C(N(c1cc(c(C#N)cc1)C(F)(F)F)CC(F)(F)F)C
SMILES_CANONICALCACTVS3.341C[C@H](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C
SMILESCACTVS3.341C[CH](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@@H](C(=O)N(C)C)[N@@](CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N
SMILESOpenEye OEToolkits1.5.0CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N
InChIInChI1.03InChI=1S/C15H15F6N3O/c1-9(13(25)23(2)3)24(8-14(16,17)18)11-5-4-10(7-22)12(6-11)15(19,20)21/h4-6,9H,8H2,1-3H3/t9-/m0/s1
InChIKeyInChI1.03BEFAEFLFXOZVJY-VIFPVBQESA-N

222415

件を2024-07-10に公開中

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