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概要配置情報関連するPDBエントリー

4TL

概要
表記:N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]-2,2-dimethylpropanamide
組成式:C19 H19 F3 N2 O3
電荷:0
化学式量:380.361 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'-trifluorobiphenyl-4-yl)ethyl]-2,2-dimethylpropanamide
OpenEye OEToolkits1.9.22,2-dimethyl-N-[(1R)-2-(oxidanylamino)-2-oxidanylidene-1-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethyl]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
SMILESACDLabs12.01CC(C)(C(NC(c1ccc(cc1)c2cc(F)c(F)c(F)c2)C(=O)NO)=O)C
InChIInChI1.03InChI=1S/C19H19F3N2O3/c1-19(2,3)18(26)23-16(17(25)24-27)11-6-4-10(5-7-11)12-8-13(20)15(22)14(21)9-12/h4-9,16,27H,1-3H3,(H,23,26)(H,24,25)/t16-/m1/s1
InChIKeyInChI1.03WUJRZUJJQZMYBN-MRXNPFEDSA-N
SMILES_CANONICALCACTVS3.385CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2
SMILESCACTVS3.385CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2
SMILES_CANONICALOpenEye OEToolkits1.9.2CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO
SMILESOpenEye OEToolkits1.9.2CC(C)(C)C(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO

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件を2024-07-10に公開中

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