BioLiP

PDB

BioLiP

PDB CCD ID:

LJK

Number of entries in BioLiP:

Chemical formula:

C10 H17 N3 O

InChI:

InChI=1S/C10H17N3O/c1-5-10(3,4)11-9(14)8-6-7(2)12-13-8/h6H,5H2,1-4H3,(H,11,14)(H,12,13)

InChIKey:

ZDAUOJUKQPYKAC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(C)(C)NC(=O)c1cc(n[nH]1)C
CACTVS 3.385	CCC(C)(C)NC(=O)c1[nH]nc(C)c1
ACDLabs 12.01	O=C(NC(C)(C)CC)c1cc(C)n[NH]1

Name:

3-methyl-N-(2-methylbutan-2-yl)-1H-pyrazole-5-carboxamide

ZINC:

ZINC000065403711

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).