BioLiP

PDB

BioLiP

PDB CCD ID:

VTD

Number of entries in BioLiP:

Chemical formula:

C10 H9 Cl N2

InChI:

InChI=1S/C10H9ClN2/c1-7-5-10(13-12-7)8-3-2-4-9(11)6-8/h2-6H,1H3,(H,12,13)

InChIKey:

KOMMMAVILXYEJR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1[nH]nc(c1)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.7	Cc1cc(n[nH]1)c2cccc(c2)Cl
ACDLabs 12.01	c1(cc(C)nn1)c2cc(ccc2)Cl

Name:

3-(3-chlorophenyl)-5-methyl-1H-pyrazole

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).