BioLiP

PDB

BioLiP

PDB CCD ID:

54Y

Number of entries in BioLiP:

Chemical formula:

C6 H8 Cl N3 O

InChI:

InChI=1S/C6H8ClN3O/c1-8-6(11)4-3-9-10(2)5(4)7/h3H,1-2H3,(H,8,11)

InChIKey:

GWOXCPZAAJXFDL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1n(C)c(c(C(=O)NC)c1)Cl
OpenEye OEToolkits 1.9.2	CNC(=O)c1cnn(c1Cl)C
CACTVS 3.385	CNC(=O)c1cnn(C)c1Cl

Name:

5-chloro-N,1-dimethyl-1H-pyrazole-4-carboxamide

ZINC:

ZINC000013466607

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).