BioLiP

PDB

BioLiP

PDB CCD ID:

X62

Number of entries in BioLiP:

Chemical formula:

C12 H9 Cl2 N5 O3

InChI:

InChI=1S/C12H9Cl2N5O3/c13-8-2-9(7(11(15)20)1-10(8)19(21)22)16-3-6-4-17-12(14)18-5-6/h1-2,4-5,16H,3H2,(H2,15,20)

InChIKey:

FZWJCGAXJODLPL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ncc(cn1)CNc2cc(Cl)c([N+]([O-])=O)cc2C(=O)N
CACTVS 3.370	NC(=O)c1cc(c(Cl)cc1NCc2cnc(Cl)nc2)[N+]([O-])=O
OpenEye OEToolkits 1.7.0	c1c(c(cc(c1[N+](=O)[O-])Cl)NCc2cnc(nc2)Cl)C(=O)N

Name:

4-chloro-2-{[(2-chloropyrimidin-5-yl)methyl]amino}-5-nitrobenzamide

ZINC:

ZINC000095920635

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).