BioLiP

PDB

BioLiP

PDB CCD ID:

K31

Number of entries in BioLiP:

Chemical formula:

C11 H13 N3

InChI:

InChI=1S/C11H13N3/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12/h3-6H,12H2,1-2H3,(H,13,14)

InChIKey:

JYOXGDPYEUEAFQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(c(n[nH]1)C)c2ccccc2N
CACTVS 3.385	Cc1[nH]nc(C)c1c2ccccc2N
ACDLabs 12.01	n2nc(c(c1ccccc1N)c2C)C

Name:

2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline

ZINC:

ZINC000022175953

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).