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概要配置情報関連するPDBエントリー

QB7

概要
表記:4-[6-(3-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
組成式:C29 H27 F O10 S2
電荷:0
化学式量:618.647 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.014-[6-(3-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
OpenEye OEToolkits2.0.74-[6-[3-[[4-fluoranyl-6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxidanylidene-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
SMILESACDLabs12.01O=C(O)CCC(=O)c1sc2c(c1)cc(c(c2)OCCCOc4c(OC)cc3sc(C(=O)CCC(O)=O)cc3c4F)OC
InChIInChI1.03InChI=1S/C29H27FO10S2/c1-37-19-10-15-11-24(17(31)4-6-26(33)34)41-22(15)13-20(19)39-8-3-9-40-29-21(38-2)14-23-16(28(29)30)12-25(42-23)18(32)5-7-27(35)36/h10-14H,3-9H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyInChI1.03RIRVHDJGGWFHBP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc2cc(sc2cc1OCCCOc3c(F)c4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
SMILESCACTVS3.385COc1cc2cc(sc2cc1OCCCOc3c(F)c4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1cc2cc(sc2cc1OCCCOc3c(cc4c(c3F)cc(s4)C(=O)CCC(=O)O)OC)C(=O)CCC(=O)O
SMILESOpenEye OEToolkits2.0.7COc1cc2cc(sc2cc1OCCCOc3c(cc4c(c3F)cc(s4)C(=O)CCC(=O)O)OC)C(=O)CCC(=O)O

223532

件を2024-08-07に公開中

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