BioLiP

PDB

BioLiP

PDB CCD ID:

FQJ

Number of entries in BioLiP:

Chemical formula:

C17 H13 Cl2 N3 O

InChI:

InChI=1S/C17H13Cl2N3O/c1-11-9-16(22(21-11)13-5-3-2-4-6-13)20-17(23)14-8-7-12(18)10-15(14)19/h2-10H,1H3,(H,20,23)

InChIKey:

AJPLAFYBSJYISV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(n(n1)c2ccccc2)NC(=O)c3ccc(cc3Cl)Cl
ACDLabs 12.01	n1n(c(cc1C)NC(c2ccc(cc2Cl)Cl)=O)c3ccccc3
CACTVS 3.385	Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(n1)c3ccccc3

Name:

2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide

ChEMBL:

CHEMBL1896117

ZINC:

ZINC000006881779

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).