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BioLiP

PDB CCD ID: QBJ
Number of entries in BioLiP: 1
Chemical formula: C29 H26 O9 S2
InChI: InChI=1S/C29H26O9S2/c1-36-21-14-24-17(12-26(39-24)19(30)5-7-28(32)33)10-16(21)4-3-9-38-23-11-18-13-27(20(31)6-8-29(34)35)40-25(18)15-22(23)37-2/h3-4,10-15H,5-9H2,1-2H3,(H,32,33)(H,34,35)/b4-3-
InChIKey: UVEPEZVZXOBRFP-ARJAWSKDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2c(cc1/C=C\COc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O
CACTVS 3.385COc1cc2sc(cc2cc1OC\C=C/c3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
OpenEye OEToolkits 2.0.7COc1cc2c(cc1C=CCOc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O
ACDLabs 12.01OC(CCC(=O)c1sc2c(c1)cc(c(c2)OC)OC[C@H]=[C@H]c4cc3cc(C(CCC(=O)O)=O)sc3cc4OC)=O
CACTVS 3.385COc1cc2sc(cc2cc1OCC=Cc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
Name:4-{5-[(1Z)-3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}prop-1-en-1-yl]-6-methoxy-1-benzothiophen-2-yl}-4-oxobutanoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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