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概要配置情報関連するPDBエントリー

QB1

概要
表記:4-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
組成式:C29 H28 O10 S2
電荷:0
化学式量:600.657 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)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
OpenEye OEToolkits2.0.74-[5-methoxy-6-[3-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-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)cc3c4)OC
InChIInChI1.03InChI=1S/C29H28O10S2/c1-36-20-10-16-12-26(18(30)4-6-28(32)33)41-25(16)15-23(20)39-9-3-8-38-22-11-17-13-27(19(31)5-7-29(34)35)40-24(17)14-21(22)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyInChI1.03MOWNOLNTSQPEPP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc2sc(cc2cc1OCCCOc3cc4sc(cc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
SMILESCACTVS3.385COc1cc2sc(cc2cc1OCCCOc3cc4sc(cc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1cc2cc(sc2cc1OCCCOc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)C(=O)CCC(=O)O
SMILESOpenEye OEToolkits2.0.7COc1cc2cc(sc2cc1OCCCOc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)C(=O)CCC(=O)O

222415

件を2024-07-10に公開中

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