BioLiP

PDB

BioLiP

PDB CCD ID:

WMQ

Number of entries in BioLiP:

Chemical formula:

C13 H10 N2 O3 S

InChI:

InChI=1S/C13H10N2O3S/c16-13(17)9-7-19-11(15-9)6-18-10-3-1-2-8-4-5-14-12(8)10/h1-5,7,14H,6H2,(H,16,17)

InChIKey:

VCFUHAJTOVWERD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1csc(COc2cccc3cc[nH]c23)n1
OpenEye OEToolkits 2.0.7	c1cc2cc[nH]c2c(c1)OCc3nc(cs3)C(=O)O
ACDLabs 12.01	O=C(O)c1csc(COc2cccc3cc[NH]c23)n1

Name:

2-{[(1H-indol-7-yl)oxy]methyl}-1,3-thiazole-4-carboxylic 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).