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概要配置情報関連するPDBエントリー

9UN

概要
表記:5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
組成式:C22 H22 N4 O7
電荷:0
化学式量:454.433 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.015-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
OpenEye OEToolkits1.9.2N-(1-methylpiperidin-4-yl)-5-[2-(4-nitrophenoxy)-4,6-bis(oxidanyl)phenyl]-1,2-oxazole-3-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(c3noc(c2c(Oc1ccc([N+]([O-])=O)cc1)cc(O)cc2O)c3)NC4CCN(C)CC4
InChIInChI1.03InChI=1S/C22H22N4O7/c1-25-8-6-13(7-9-25)23-22(29)17-12-20(33-24-17)21-18(28)10-15(27)11-19(21)32-16-4-2-14(3-5-16)26(30)31/h2-5,10-13,27-28H,6-9H2,1H3,(H,23,29)
InChIKeyInChI1.03YLQODGGPIHWTHR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCC(CC1)NC(=O)c2cc(on2)c3c(O)cc(O)cc3Oc4ccc(cc4)[N+]([O-])=O
SMILESCACTVS3.385CN1CCC(CC1)NC(=O)c2cc(on2)c3c(O)cc(O)cc3Oc4ccc(cc4)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits1.9.2CN1CCC(CC1)NC(=O)c2cc(on2)c3c(cc(cc3Oc4ccc(cc4)[N+](=O)[O-])O)O
SMILESOpenEye OEToolkits1.9.2CN1CCC(CC1)NC(=O)c2cc(on2)c3c(cc(cc3Oc4ccc(cc4)[N+](=O)[O-])O)O

223532

件を2024-08-07に公開中

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