BioLiP

PDB

BioLiP

PDB CCD ID:

X07

Number of entries in BioLiP:

Chemical formula:

C13 H12 N4 O3

InChI:

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

InChIKey:

YGOUPMYBESSSAI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	[O-][N+](=O)c2ccc(NCc1cccnc1)c(C(=O)N)c2
OpenEye OEToolkits 1.7.0	c1cc(cnc1)CNc2ccc(cc2C(=O)N)[N+](=O)[O-]
CACTVS 3.370	NC(=O)c1cc(ccc1NCc2cccnc2)[N+]([O-])=O

Name:

5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

ChEMBL:

CHEMBL1530562

ZINC:

ZINC000004755142

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).