BioLiP

PDB

BioLiP

PDB CCD ID:

QBG

Number of entries in BioLiP:

Chemical formula:

C28 H25 F O10 S2

InChI:

InChI=1S/C28H25FO10S2/c1-36-18-12-21-14(10-23(40-21)16(30)3-5-25(32)33)9-19(18)38-7-8-39-28-20(37-2)13-22-15(27(28)29)11-24(41-22)17(31)4-6-26(34)35/h9-13H,3-8H2,1-2H3,(H,32,33)(H,34,35)

InChIKey:

TYWKGFXEWNXHOE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc2c(cc1OCCOc3c(cc4c(c3F)cc(s4)C(=O)CCC(=O)O)OC)cc(s2)C(=O)CCC(=O)O
CACTVS 3.385	COc1cc2sc(cc2cc1OCCOc3c(F)c4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
ACDLabs 12.01	OC(=O)CCC(=O)c1sc2c(c1)cc(c(c2)OC)OCCOc4c(F)c3cc(C(=O)CCC(=O)O)sc3cc4OC

Name:

4-[5-(2-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}ethoxy)-6-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).