BioLiP

PDB

BioLiP

PDB CCD ID:

Z02

Number of entries in BioLiP:

Chemical formula:

C13 H12 N4 O3

InChI:

InChI=1S/C13H12N4O3/c14-13(18)11-7-10(17(19)20)4-5-12(11)16-8-9-3-1-2-6-15-9/h1-7,16H,8H2,(H2,14,18)

InChIKey:

WHRVUTPLBUMBMW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccnc(c1)CNc2ccc(cc2C(=O)N)[N+](=O)[O-]
CACTVS 3.370	NC(=O)c1cc(ccc1NCc2ccccn2)[N+]([O-])=O
ACDLabs 12.01	[O-][N+](=O)c2ccc(NCc1ncccc1)c(C(=O)N)c2

Name:

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

ChEMBL:

CHEMBL1316473

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).