BioLiP

PDB

BioLiP

PDB CCD ID:

UXJ

Number of entries in BioLiP:

Chemical formula:

C11 H12 F N3

InChI:

InChI=1S/C11H12FN3/c1-8-9(7-14-15-8)6-13-11-5-3-2-4-10(11)12/h2-5,7,13H,6H2,1H3,(H,14,15)

InChIKey:

PPJRDGIYQROBCH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1n[nH]cc1CNc2ccccc2F
OpenEye OEToolkits 2.0.7	Cc1c(c[nH]n1)CNc2ccccc2F
ACDLabs 12.01	n2cc(CNc1ccccc1F)c(n2)C

Name:

2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline

ZINC:

ZINC000036901516

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).