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概要配置情報関連するPDBエントリー

J1V

概要
表記:N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclohexanecarboxamide
組成式:C21 H21 F3 N2 O3
電荷:0
化学式量:406.398 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-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclohexanecarboxamide
OpenEye OEToolkits2.0.6~{N}-[(1~{R})-2-(oxidanylamino)-2-oxidanylidene-1-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethyl]cyclohexanecarboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C1C(CCCC1)C(NC(c2ccc(cc2)c3cc(c(c(c3)F)F)F)C(=O)NO)=O
InChIInChI1.03InChI=1S/C21H21F3N2O3/c22-16-10-15(11-17(23)18(16)24)12-6-8-13(9-7-12)19(21(28)26-29)25-20(27)14-4-2-1-3-5-14/h6-11,14,19,29H,1-5H2,(H,25,27)(H,26,28)/t19-/m1/s1
InChIKeyInChI1.03FVWBWBSCYLNPGK-LJQANCHMSA-N
SMILES_CANONICALCACTVS3.385ONC(=O)[C@H](NC(=O)C1CCCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
SMILESCACTVS3.385ONC(=O)[CH](NC(=O)C1CCCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)C3CCCCC3
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)C3CCCCC3

219140

件を2024-05-01に公開中

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