BioLiP

PDB

BioLiP

PDB CCD ID:

A1H9R

Number of entries in BioLiP:

Chemical formula:

C11 H17 N3 O

InChI:

InChI=1S/C11H17N3O/c1-8-10(7-14(2)13-8)11(15)12-6-9-4-3-5-9/h7,9H,3-6H2,1-2H3,(H,12,15)

InChIKey:

LNNVYJLFRUGBHR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cn(n1)C)C(=O)NCC2CCC2
CACTVS 3.385	Cn1cc(C(=O)NCC2CCC2)c(C)n1

Name:

~{N}-(cyclobutylmethyl)-1,3-dimethyl-pyrazole-4-carboxamide

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).