BioLiP

PDB

BioLiP

PDB CCD ID:

A1AJO

Number of entries in BioLiP:

Chemical formula:

C6 H6 N4 S

InChI:

InChI=1S/C6H6N4S/c7-6-8-5(9-10-6)4-2-1-3-11-4/h1-3H,(H3,7,8,9,10)

InChIKey:

XMLRXJVRTGHHIJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Nc1nnc([NH]1)c1cccs1
OpenEye OEToolkits 2.0.7	c1cc(sc1)c2[nH]c(nn2)N
CACTVS 3.385	Nc1[nH]c(nn1)c2sccc2

Name:

5-(thiophen-2-yl)-4H-1,2,4-triazol-3-amine

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).