BioLiP

PDB

BioLiP

PDB CCD ID:

XFS

Number of entries in BioLiP:

Chemical formula:

C20 H14 O5

InChI:

InChI=1S/C20H14O5/c1-12-5-7-17-15(9-12)16(11-19(21)22)18(25-17)8-6-13-3-2-4-14(10-13)20(23)24/h2-5,7,9-10H,11H2,1H3,(H,21,22)(H,23,24)

InChIKey:

WONLGTPKYNWPCG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)O)CC(=O)O
CACTVS 3.385	Cc1ccc2oc(C#Cc3cccc(c3)C(O)=O)c(CC(O)=O)c2c1
ACDLabs 12.01	c1(cc(ccc1)C(O)=O)C#Cc2oc3c(c2CC(O)=O)cc(C)cc3

Name:

3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic 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).