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概要配置情報関連するPDBエントリー

8A7

概要
表記:(5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione
別名:Edaglitazone
組成式:C24 H20 N2 O4 S2
電荷:0
化学式量:464.557 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(5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits2.0.65-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c5ccc(c4oc(C)c(CCOc2ccc(c1c2ccs1)CC3SC(=O)NC3=O)n4)cc5
InChIInChI1.03InChI=1S/C24H20N2O4S2/c1-14-18(25-23(30-14)15-5-3-2-4-6-15)9-11-29-19-8-7-16(21-17(19)10-12-31-21)13-20-22(27)26-24(28)32-20/h2-8,10,12,20H,9,11,13H2,1H3,(H,26,27,28)
InChIKeyInChI1.03HAAXAFNSRADSMK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1oc(nc1CCOc2ccc(C[C@H]3SC(=O)NC3=O)c4sccc24)c5ccccc5
SMILESCACTVS3.385Cc1oc(nc1CCOc2ccc(C[CH]3SC(=O)NC3=O)c4sccc24)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)CC5C(=O)NC(=O)S5
SMILESOpenEye OEToolkits2.0.6Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)CC5C(=O)NC(=O)S5

222624

件を2024-07-17に公開中

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