BioLiP

PDB

BioLiP

PDB CCD ID:

TQH

Number of entries in BioLiP:

Chemical formula:

C12 H12 N4 O S

InChI:

InChI=1S/C12H12N4OS/c1-8-4-5-9(17-8)7-13-12-14-11(15-16-12)10-3-2-6-18-10/h2-6H,7H2,1H3,(H2,13,14,15,16)

InChIKey:

BXCLKGCUMNDSFV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(o1)CNc2[nH]c(nn2)c3cccs3
CACTVS 3.385	Cc1oc(CNc2[nH]c(nn2)c3sccc3)cc1

Name:

~{N}-[(5-methylfuran-2-yl)methyl]-5-thiophen-2-yl-4~{H}-1,2,4-triazol-3-amine

ZINC:

ZINC000009667676

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).