BioLiP

PDB

BioLiP

PDB CCD ID:

LJD

Number of entries in BioLiP:

Chemical formula:

C12 H12 Cl N3 O

InChI:

InChI=1S/C12H12ClN3O/c1-16-8-10(7-15-16)12(17)14-6-9-2-4-11(13)5-3-9/h2-5,7-8H,6H2,1H3,(H,14,17)

InChIKey:

LBSYJSKGYMMGBC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1(cc(cn1)C(NCc2ccc(Cl)cc2)=O)C
CACTVS 3.385	Cn1cc(cn1)C(=O)NCc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.6	Cn1cc(cn1)C(=O)NCc2ccc(cc2)Cl

Name:

N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide

ZINC:

ZINC000017324125

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).