BioLiP

PDB

BioLiP

PDB CCD ID:

VED

Number of entries in BioLiP:

Chemical formula:

C24 H18 O6

InChI:

InChI=1S/C24H18O6/c1-29-18-7-3-4-14(11-18)15-8-9-19-20(13-22(25)26)23(30-21(19)12-15)16-5-2-6-17(10-16)24(27)28/h2-12H,13H2,1H3,(H,25,26)(H,27,28)

InChIKey:

OXXURMYRXBYXOG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cccc(c1)c2ccc3c(c2)oc(c3CC(=O)O)c4cccc(c4)C(=O)O
CACTVS 3.385	COc1cccc(c1)c2ccc3c(CC(O)=O)c(oc3c2)c4cccc(c4)C(O)=O
ACDLabs 12.01	c4(cccc(c2c(CC(O)=O)c1ccc(cc1o2)c3cc(ccc3)OC)c4)C(O)=O

Name:

3-[3-(carboxymethyl)-6-(3-methoxyphenyl)-1-benzofuran-2-yl]benzoic acid

ChEMBL:

CHEMBL4875684

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).