BioLiP

PDB

BioLiP

PDB CCD ID:

X88

Number of entries in BioLiP:

Chemical formula:

C12 H11 N5 O3

InChI:

InChI=1S/C12H11N5O3/c13-12(18)10-5-9(17(19)20)1-2-11(10)16-7-8-6-14-3-4-15-8/h1-6,16H,7H2,(H2,13,18)

InChIKey:

PNGOOMNEARANOE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cnccn2
ACDLabs 12.01	[O-][N+](=O)c2ccc(NCc1nccnc1)c(C(=O)N)c2
CACTVS 3.370	NC(=O)c1cc(ccc1NCc2cnccn2)[N+]([O-])=O

Name:

5-nitro-2-[(pyrazin-2-ylmethyl)amino]benzamide

ChEMBL:

CHEMBL2137768

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).