BioLiP

PDB

BioLiP

PDB CCD ID:

HLK

Number of entries in BioLiP:

Chemical formula:

C13 H11 F4 N3

InChI:

InChI=1S/C13H11F4N3/c14-9-3-1-8(2-4-9)7-19-10-5-11(13(15,16)17)20-12(18)6-10/h1-6H,7H2,(H3,18,19,20)

InChIKey:

NVURBNAAKDVJHE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1CNc2cc(nc(c2)N)C(F)(F)F)F
CACTVS 3.385	Nc1cc(NCc2ccc(F)cc2)cc(n1)C(F)(F)F

Name:

~{N}4-[(4-fluorophenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine

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).