BioLiP

PDB

BioLiP

PDB CCD ID:

X75

Number of entries in BioLiP:

Chemical formula:

C13 H10 Cl2 N4 O3

InChI:

InChI=1S/C13H10Cl2N4O3/c14-9-4-10(8(13(16)20)3-11(9)19(21)22)17-5-7-1-2-12(15)18-6-7/h1-4,6,17H,5H2,(H2,16,20)

InChIKey:

JGCFEPVKTSZCHG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ncc(cc1)CNc2cc(Cl)c([N+]([O-])=O)cc2C(=O)N
CACTVS 3.370	NC(=O)c1cc(c(Cl)cc1NCc2ccc(Cl)nc2)[N+]([O-])=O
OpenEye OEToolkits 1.7.0	c1cc(ncc1CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])Cl)Cl

Name:

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

ZINC:

ZINC000095920788

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).