BioLiP

PDB

BioLiP

PDB CCD ID:

X73

Number of entries in BioLiP:

Chemical formula:

C13 H11 Cl N4 O3

InChI:

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

InChIKey:

RLTGDIGMSOHYGA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2ccc(nc2)Cl
CACTVS 3.370	NC(=O)c1cc(ccc1NCc2ccc(Cl)nc2)[N+]([O-])=O
ACDLabs 12.01	Clc1ncc(cc1)CNc2ccc([N+]([O-])=O)cc2C(=O)N

Name:

2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide

ZINC:

ZINC000095920674

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).