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概要配置情報関連するPDBエントリー

F8P

概要
表記:2-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
別名:7-(4,4-difluorocyclohexyl) Analog of Amlexanox
組成式:C19 H16 F2 N2 O4
電荷:0
化学式量:374.338 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
OpenEye OEToolkits2.0.62-azanyl-7-[4,4-bis(fluoranyl)cyclohexyl]-5-oxidanylidene-chromeno[2,3-b]pyridine-3-carboxylic 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
SMILESACDLabs12.01c4(c(cc3c(Oc2ccc(C1CCC(F)(CC1)F)cc2C3=O)n4)C(O)=O)N
InChIInChI1.03InChI=1S/C19H16F2N2O4/c20-19(21)5-3-9(4-6-19)10-1-2-14-11(7-10)15(24)12-8-13(18(25)26)16(22)23-17(12)27-14/h1-2,7-9H,3-6H2,(H2,22,23)(H,25,26)
InChIKeyInChI1.03YBTHXDAXRWKGKS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Nc1nc2Oc3ccc(cc3C(=O)c2cc1C(O)=O)C4CCC(F)(F)CC4
SMILESCACTVS3.385Nc1nc2Oc3ccc(cc3C(=O)c2cc1C(O)=O)C4CCC(F)(F)CC4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc2c(cc1C3CCC(CC3)(F)F)C(=O)c4cc(c(nc4O2)N)C(=O)O
SMILESOpenEye OEToolkits2.0.6c1cc2c(cc1C3CCC(CC3)(F)F)C(=O)c4cc(c(nc4O2)N)C(=O)O

218853

件を2024-04-24に公開中

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