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概要配置情報関連するPDBエントリー

J1G

概要
表記:N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclopentanecarboxamide
組成式:C20 H19 F3 N2 O3
電荷:0
化学式量:392.372 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]cyclopentanecarboxamide
OpenEye OEToolkits2.0.6~{N}-[(1~{R})-2-(oxidanylamino)-2-oxidanylidene-1-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethyl]cyclopentanecarboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01N(C(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO)C(=O)C3CCCC3
InChIInChI1.03InChI=1S/C20H19F3N2O3/c21-15-9-14(10-16(22)17(15)23)11-5-7-12(8-6-11)18(20(27)25-28)24-19(26)13-3-1-2-4-13/h5-10,13,18,28H,1-4H2,(H,24,26)(H,25,27)/t18-/m1/s1
InChIKeyInChI1.03IJAKDBBGOMXMQH-GOSISDBHSA-N
SMILES_CANONICALCACTVS3.385ONC(=O)[C@H](NC(=O)C1CCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
SMILESCACTVS3.385ONC(=O)[CH](NC(=O)C1CCCC1)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)C3CCCC3
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)C3CCCC3

219140

件を2024-05-01に公開中

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