BioLiP

PDB

BioLiP

PDB CCD ID:

A1I5I

Number of entries in BioLiP:

Chemical formula:

C5 H7 N3 O2 S

InChI:

InChI=1S/C5H7N3O2S/c1-8-3-6-7-5(8)11-2-4(9)10/h3H,2H2,1H3,(H,9,10)

InChIKey:

DYBWSXCOOHHRFY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cnnc1SCC(=O)O
CACTVS 3.385	Cn1cnnc1SCC(O)=O

Name:

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]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).