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概要配置情報関連するPDBエントリー

C9Y

概要
表記:{2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid
組成式:C18 H12 F N5 O4
電荷:0
化学式量:381.317 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{2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid
OpenEye OEToolkits2.0.62-[2-[1-(3-fluoranyl-4-oxidanyl-phenyl)-1,2,3-triazol-4-yl]-8-oxidanylidene-1,7-naphthyridin-7-yl]ethanoic acid

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=C4N(C=Cc3ccc(c2cn(c1cc(c(cc1)O)F)nn2)nc34)CC(O)=O
InChIInChI1.03InChI=1S/C18H12FN5O4/c19-12-7-11(2-4-15(12)25)24-8-14(21-22-24)13-3-1-10-5-6-23(9-16(26)27)18(28)17(10)20-13/h1-8,25H,9H2,(H,26,27)
InChIKeyInChI1.03JIHPTULEFOYNCY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4
SMILESCACTVS3.385OC(=O)CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(c(cc1n2cc(nn2)c3ccc4c(n3)C(=O)N(C=C4)CC(=O)O)F)O
SMILESOpenEye OEToolkits2.0.6c1cc(c(cc1n2cc(nn2)c3ccc4c(n3)C(=O)N(C=C4)CC(=O)O)F)O

226707

件を2024-10-30に公開中

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