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概要配置情報関連するPDBエントリー

STM

概要
表記:methyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3-methoxyphenyl)-3-methylpyridine-2-carboxylate
組成式:C25 H22 N4 O7
電荷:0
化学式量:490.465 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01methyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3-methoxyphenyl)-3-methylpyridine-2-carboxylate
OpenEye OEToolkits2.0.4methyl 5-azanyl-6-[7-azanyl-6-methoxy-5,8-bis(oxidanylidene)quinolin-2-yl]-4-(3-methoxy-2-oxidanyl-phenyl)-3-methyl-pyridine-2-carboxylate

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(c1nc(c(c(c1C)c2cccc(OC)c2O)N)c3nc4C(=O)C(N)=C(C(c4cc3)=O)OC)OC
InChIInChI1.03InChI=1S/C25H22N4O7/c1-10-15(11-6-5-7-14(34-2)21(11)30)16(26)20(29-18(10)25(33)36-4)13-9-8-12-19(28-13)23(32)17(27)24(35-3)22(12)31/h5-9,30H,26-27H2,1-4H3
InChIKeyInChI1.03OQVKIMFXFHBJLD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COC(=O)c1nc(c(N)c(c1C)c2cccc(OC)c2O)c3ccc4C(=O)C(=C(N)C(=O)c4n3)OC
SMILESCACTVS3.385COC(=O)c1nc(c(N)c(c1C)c2cccc(OC)c2O)c3ccc4C(=O)C(=C(N)C(=O)c4n3)OC
SMILES_CANONICALOpenEye OEToolkits2.0.4Cc1c(c(c(nc1C(=O)OC)c2ccc3c(n2)C(=O)C(=C(C3=O)OC)N)N)c4cccc(c4O)OC
SMILESOpenEye OEToolkits2.0.4Cc1c(c(c(nc1C(=O)OC)c2ccc3c(n2)C(=O)C(=C(C3=O)OC)N)N)c4cccc(c4O)OC

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件を2024-07-10に公開中

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