BioLiP

PDB

BioLiP

PDB CCD ID:

X4B

Number of entries in BioLiP:

Chemical formula:

C13 H11 Cl N4 O3

InChI:

InChI=1S/C13H11ClN4O3/c14-10-5-11(17-7-8-2-1-3-16-6-8)9(13(15)19)4-12(10)18(20)21/h1-6,17H,7H2,(H2,15,19)

InChIKey:

JDBYILINKOTBAJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])Cl
ACDLabs 12.01	[O-][N+](=O)c2c(Cl)cc(NCc1cccnc1)c(C(=O)N)c2
CACTVS 3.370	NC(=O)c1cc(c(Cl)cc1NCc2cccnc2)[N+]([O-])=O

Name:

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

ChEMBL:

CHEMBL1725944

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).