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概要配置情報関連するPDBエントリー

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概要
表記:(5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
組成式:C18 H20 N3 O8 P
電荷:0
化学式量:437.34 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(5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits1.7.6[4-[[(7-methoxy-1-oxidanyl-2-oxidanylidene-quinolin-3-yl)amino]methyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

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=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2c(cc(OC)cc2)N(O)C3=O)C
InChIInChI1.03InChI=1S/C18H20N3O8P/c1-10-17(22)14(12(7-19-10)9-29-30(25,26)27)8-20-15-5-11-3-4-13(28-2)6-16(11)21(24)18(15)23/h3-7,20,22,24H,8-9H2,1-2H3,(H2,25,26,27)
InChIKeyInChI1.03QSKPSFPICSGYQC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370COc1ccc2C=C(NCc3c(O)c(C)ncc3CO[P](O)(O)=O)C(=O)N(O)c2c1
SMILESCACTVS3.370COc1ccc2C=C(NCc3c(O)c(C)ncc3CO[P](O)(O)=O)C(=O)N(O)c2c1
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3ccc(cc3N(C2=O)O)OC)O
SMILESOpenEye OEToolkits1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3ccc(cc3N(C2=O)O)OC)O

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件を2024-07-10に公開中

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