BioLiP

PDB

BioLiP

PDB CCD ID:

WDU

Number of entries in BioLiP:

Chemical formula:

C11 H8 Cl2 N4 O3

InChI:

InChI=1S/C11H8Cl2N4O3/c12-7-3-1-6(2-4-7)5-14-11(18)9-8(13)10(16-15-9)17(19)20/h1-4H,5H2,(H,14,18)(H,15,16)

InChIKey:

APWLSOMMVQHYQM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1CNC(=O)c2c(c([nH]n2)[N+](=O)[O-])Cl)Cl
ACDLabs 12.01	Clc2c([N+]([O-])=O)nnc2C(=O)NCc1ccc(Cl)cc1
CACTVS 3.385	[O-][N+](=O)c1[nH]nc(C(=O)NCc2ccc(Cl)cc2)c1Cl

Name:

4-chloro-N-(4-chlorobenzyl)-5-nitro-1H-pyrazole-3-carboxamide

ChEMBL:

CHEMBL1342833

ZINC:

ZINC000004631372

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).