BioLiP

PDB

BioLiP

PDB CCD ID:

XQ1

Number of entries in BioLiP:

Chemical formula:

C17 H14 O4

InChI:

InChI=1S/C17H14O4/c1-20-14-4-2-3-11(7-14)12-5-6-15-13(9-17(18)19)10-21-16(15)8-12/h2-8,10H,9H2,1H3,(H,18,19)

InChIKey:

BYTREUVWMDHJCQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cccc(c1)c2ccc3c(c2)occ3CC(=O)O
ACDLabs 12.01	c1ccc(OC)cc1c2ccc3c(coc3c2)CC(O)=O
CACTVS 3.385	COc1cccc(c1)c2ccc3c(CC(O)=O)coc3c2

Name:

[6-(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid

ChEMBL:

CHEMBL4877192

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).