BioLiP

PDB

BioLiP

PDB CCD ID:

W0N

Number of entries in BioLiP:

Chemical formula:

C10 H17 N3 O

InChI:

InChI=1S/C10H17N3O/c1-4-6-10(2,3)12-9(14)8-5-7-11-13-8/h5,7H,4,6H2,1-3H3,(H,11,13)(H,12,14)

InChIKey:

CQQPSLDLWYXHKP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCCC(C)(C)NC(=O)c1cc[nH]n1
ACDLabs 12.01	O=C(NC(C)(C)CCC)c1cc[NH]n1

Name:

N-(2-methylpentan-2-yl)-1H-pyrazole-3-carboxamide

ZINC:

ZINC000065415457

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).