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概要配置情報関連するPDBエントリー

XYK

概要
表記:(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrothieno[3,4-d]pyridazin-1-yl)acetic acid
組成式:C17 H10 F3 N3 O3 S2
電荷:0
化学式量:425.405 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(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrothieno[3,4-d]pyridazin-1-yl)acetic acid
OpenEye OEToolkits2.0.72-[4-oxidanylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]ethanoic 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
SMILESACDLabs12.01O=C(O)CC1=NN(Cc2nc3cc(ccc3s2)C(F)(F)F)C(=O)c2cscc21
InChIInChI1.06InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25)
InChIKeyInChI1.06ORQGHAJIWGGFJK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4cscc14
SMILESCACTVS3.385OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4cscc14
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc2c(cc1C(F)(F)F)nc(s2)CN3C(=O)c4cscc4C(=N3)CC(=O)O
SMILESOpenEye OEToolkits2.0.7c1cc2c(cc1C(F)(F)F)nc(s2)CN3C(=O)c4cscc4C(=N3)CC(=O)O

225946

件を2024-10-09に公開中

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