BioLiP

PDB

BioLiP

PDB CCD ID:

A1D94

Number of entries in BioLiP:

Chemical formula:

C8 H10 N6 O3

InChI:

InChI=1S/C8H10N6O3/c9-7-6(14(16)17-13-7)8(15)11-2-1-5-3-10-4-12-5/h3-4H,1-2H2,(H2,9,13)(H,10,12)(H,11,15)

InChIKey:

GJRNIMNAEDELEP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1no[n+]([O-])c1C(=O)NCCc2c[nH]cn2
OpenEye OEToolkits 2.0.7	c1c(nc[nH]1)CCNC(=O)c2c(no[n+]2[O-])N

Name:

4-azanyl-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-2-oxidanidyl-1,2,5-oxadiazol-2-ium-3-carboxamide;
STK779818

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).