BioLiP

PDB

BioLiP

PDB CCD ID:

HLQ

Number of entries in BioLiP:

Chemical formula:

C15 H15 F4 N3

InChI:

InChI=1S/C15H15F4N3/c16-11-5-3-10(4-6-11)2-1-7-21-12-8-13(15(17,18)19)22-14(20)9-12/h3-6,8-9H,1-2,7H2,(H3,20,21,22)

InChIKey:

AUZFKJZRALGBMB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1cc(NCCCc2ccc(F)cc2)cc(n1)C(F)(F)F
OpenEye OEToolkits 2.0.6	c1cc(ccc1CCCNc2cc(nc(c2)N)C(F)(F)F)F

Name:

~{N}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-diamine

ChEMBL:

CHEMBL5079116

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).