BioLiP

PDB

BioLiP

PDB CCD ID:

A1BQR

Number of entries in BioLiP:

Chemical formula:

C13 H17 N3

InChI:

InChI=1S/C13H17N3/c1-9-7-10(2)13(11(3)8-9)14-12-5-6-16(4)15-12/h5-8H,1-4H3,(H,14,15)

InChIKey:

BHEPYCGCQDUONZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cc(c(c(c1)C)Nc2ccn(n2)C)C
ACDLabs 14.52 CACTVS 3.385	Cn1ccc(Nc2c(C)cc(C)cc2C)n1

Name:

1-methyl-N-(2,4,6-trimethylphenyl)-1H-pyrazol-3-amine

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).