BioLiP

PDB

BioLiP

PDB CCD ID:

A1AZ9

Number of entries in BioLiP:

Chemical formula:

C15 H16 F3 N3

InChI:

InChI=1S/C15H16F3N3/c1-9-4-13(21-14(19)5-9)11-6-10(8-20-3-2-16)7-12(17)15(11)18/h4-7,20H,2-3,8H2,1H3,(H2,19,21)

InChIKey:

GBQCWLDIOWZEAS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1cc(nc(N)c1)c1cc(CNCCF)cc(F)c1F
OpenEye OEToolkits 2.0.7	Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CNCCF
CACTVS 3.385	Cc1cc(N)nc(c1)c2cc(CNCCF)cc(F)c2F

Name:

(6M)-6-(2,3-difluoro-5-{[(2-fluoroethyl)amino]methyl}phenyl)-4-methylpyridin-2-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).