BioLiP

PDB

BioLiP

PDB CCD ID:

TQM

Number of entries in BioLiP:

Chemical formula:

C22 H13 F O3 S

InChI:

InChI=1S/C22H13FO3S/c23-16-4-1-3-14(11-16)15-6-8-20-18(12-15)19(13-22(24)25)21(26-20)9-7-17-5-2-10-27-17/h1-6,8,10-12H,13H2,(H,24,25)

InChIKey:

UCTKHHLIAARERD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c31cc(ccc1oc(C#Cc2cccs2)c3CC(=O)O)c4cccc(c4)F
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)F)c2ccc3c(c2)c(c(o3)C#Cc4cccs4)CC(=O)O
CACTVS 3.385	OC(=O)Cc1c(oc2ccc(cc12)c3cccc(F)c3)C#Cc4sccc4

Name:

{5-(3-fluorophenyl)-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}acetic 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).