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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:2-(1-DIMETHYLAMINOMETHYL-2-HYDROXY-8-HYDROXYMETHYL-9-OXO-9,11-DIHYDRO-INDOLIZINO[1,2-B]QUINOLIN-7-YL)-2-HYDROXY-BUTYRIC ACID
別名:HYDROLYZED PRODUCT OF TOPOTECAN
組成式:C23 H25 N3 O6
電荷:0
化学式量:439.461 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(2S)-2-{1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl}-2-hydroxybutanoic acid
OpenEye OEToolkits1.5.0(2S)-2-[1-(dimethylaminomethyl)-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-butanoic 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
SMILESACDLabs10.04O=C(O)C(O)(C=4C=C3c2nc1ccc(O)c(c1cc2CN3C(=O)C=4CO)CN(C)C)CC
SMILES_CANONICALCACTVS3.341CC[C@@](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(CN(C)C)c(O)ccc4nc3C2=C1
SMILESCACTVS3.341CC[C](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(CN(C)C)c(O)ccc4nc3C2=C1
SMILES_CANONICALOpenEye OEToolkits1.5.0CC[C@](C1=C(C(=O)N2Cc3cc4c(ccc(c4CN(C)C)O)nc3C2=C1)CO)(C(=O)O)O
SMILESOpenEye OEToolkits1.5.0CCC(C1=C(C(=O)N2Cc3cc4c(ccc(c4CN(C)C)O)nc3C2=C1)CO)(C(=O)O)O
InChIInChI1.03InChI=1S/C23H25N3O6/c1-4-23(32,22(30)31)16-8-18-20-12(9-26(18)21(29)15(16)11-27)7-13-14(10-25(2)3)19(28)6-5-17(13)24-20/h5-8,27-28,32H,4,9-11H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeyInChI1.03DPQJTQJZJNYUEC-QHCPKHFHSA-N

223532

件を2024-08-07に公開中

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