BioLiP

PDB

BioLiP

PDB CCD ID:

QB7

Number of entries in BioLiP:

Chemical formula:

C29 H27 F O10 S2

InChI:

InChI=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)

InChIKey:

RIRVHDJGGWFHBP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)CCC(=O)c1sc2c(c1)cc(c(c2)OCCCOc4c(OC)cc3sc(C(=O)CCC(O)=O)cc3c4F)OC
CACTVS 3.385	COc1cc2cc(sc2cc1OCCCOc3c(F)c4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
OpenEye OEToolkits 2.0.7	COc1cc2cc(sc2cc1OCCCOc3c(cc4c(c3F)cc(s4)C(=O)CCC(=O)O)OC)C(=O)CCC(=O)O

Name:

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

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).