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概要配置情報関連するPDBエントリー

YK0

概要
表記:N-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide
組成式:C24 H21 F3 N4 O3
電荷:0
化学式量:470.444 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-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide
OpenEye OEToolkits2.0.7~{N}-[2-[4-(hydroxymethyl)phenyl]-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)c1ccc(CO)cc1
InChIInChI1.06InChI=1S/C24H21F3N4O3/c1-23(2,34)17-11-19-15(12-31(30-19)16-8-6-14(13-32)7-9-16)10-20(17)29-22(33)18-4-3-5-21(28-18)24(25,26)27/h3-12,32,34H,13H2,1-2H3,(H,29,33)
InChIKeyInChI1.06YTQVSNUZNYHPOL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(F)(F)F)c4ccc(CO)cc4
SMILESCACTVS3.385CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(F)(F)F)c4ccc(CO)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)(c1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn(n2)c4ccc(cc4)CO)O
SMILESOpenEye OEToolkits2.0.7CC(C)(c1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn(n2)c4ccc(cc4)CO)O

225946

件を2024-10-09に公開中

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