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概要配置情報関連するPDBエントリー

A1ACJ

概要
表記:(2P)-2-[3-bromo-2-(2-hydroxyethoxy)phenyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
組成式:C17 H15 Br N4 O6
電荷:0
化学式量:451.228 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01(2P)-2-[3-bromo-2-(2-hydroxyethoxy)phenyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits2.0.72-[3-bromanyl-2-(2-hydroxyethyloxy)phenyl]-1-methyl-~{N}-(1,2-oxazol-4-yl)-5-oxidanyl-6-oxidanylidene-pyrimidine-4-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
SMILESACDLabs12.01O=C(Nc1conc1)C=1N=C(c2cccc(Br)c2OCCO)N(C)C(=O)C=1O
InChIInChI1.06InChI=1S/C17H15BrN4O6/c1-22-15(10-3-2-4-11(18)14(10)27-6-5-23)21-12(13(24)17(22)26)16(25)20-9-7-19-28-8-9/h2-4,7-8,23-24H,5-6H2,1H3,(H,20,25)
InChIKeyInChI1.06HNZOETDJOULZPF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1C(=O)C(=C(N=C1c2cccc(Br)c2OCCO)C(=O)Nc3conc3)O
SMILESCACTVS3.385CN1C(=O)C(=C(N=C1c2cccc(Br)c2OCCO)C(=O)Nc3conc3)O
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1C(=NC(=C(C1=O)O)C(=O)Nc2cnoc2)c3cccc(c3OCCO)Br
SMILESOpenEye OEToolkits2.0.7CN1C(=NC(=C(C1=O)O)C(=O)Nc2cnoc2)c3cccc(c3OCCO)Br

223532

件を2024-08-07に公開中

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