BioLiP

PDB

BioLiP

PDB CCD ID:

VFB

Number of entries in BioLiP:

Chemical formula:

C8 H7 N4

InChI:

InChI=1S/C8H6N4/c1-2-4-7-6(3-1)11-8-9-5-10-12(7)8/h1-5H,(H,9,10,11)/p+1

InChIKey:

UHMYOSZMUIJCFW-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)[nH]c3[n+]2nc[nH]3
CACTVS 3.370	[nH]1cn[n+]2c1[nH]c3ccccc23
ACDLabs 12.01	n3[n+]2c1ccccc1nc2nc3

Name:

3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-ium

ZINC:

ZINC000103559670

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).