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概要配置情報関連するPDBエントリー

221

概要
表記:(2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE
組成式:C12 H9 F6 N3 O S
電荷:0
化学式量:357.275 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(2R,3R)-3-{[3,5-bis(trifluoromethyl)phenyl]amino}-2-cyano-3-sulfanylpropanamide
OpenEye OEToolkits1.5.03-[[3,5-bis(trifluoromethyl)phenyl]amino]-2-cyano-3-sulfanyl-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
SMILESACDLabs10.04N#CC(C(=O)N)C(S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
SMILES_CANONICALCACTVS3.341NC(=O)[C@@H](C#N)[C@@H](S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
SMILESCACTVS3.341NC(=O)[CH](C#N)[CH](S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.5.0c1c(cc(cc1C(F)(F)F)NC(C(C#N)C(=O)N)S)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0c1c(cc(cc1C(F)(F)F)NC(C(C#N)C(=O)N)S)C(F)(F)F
InChIInChI1.03InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8?,10-/m1/s1
InChIKeyInChI1.03ZTUMRSFHUOBXAC-LHIURRSHSA-N

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件を2024-07-10に公開中

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