BioLiP

PDB

BioLiP

PDB CCD ID:

S0Y

Number of entries in BioLiP:

Chemical formula:

C13 H10 O3

InChI:

InChI=1S/C13H10O3/c1-3-11-10(7-13(14)15)9-6-8(2)4-5-12(9)16-11/h1,4-6H,7H2,2H3,(H,14,15)

InChIKey:

AXEQPNQJJUVTJZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)c(c(o2)C#C)CC(=O)O
CACTVS 3.385	Cc1ccc2oc(C#C)c(CC(O)=O)c2c1

Name:

2-(2-ethynyl-5-methyl-1-benzofuran-3-yl)ethanoic 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).