BioLiP

PDB

BioLiP

PDB CCD ID:

U7Q

Number of entries in BioLiP:

Chemical formula:

C15 H10 F4 N2

InChI:

InChI=1S/C15H10F4N2/c16-12-5-3-11(4-6-12)2-1-8-20-13-7-9-21-14(10-13)15(17,18)19/h3-7,9-10H,8H2,(H,20,21)

InChIKey:

LOCKKGFITVJYKW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C#CCNc2ccnc(c2)C(F)(F)F)F
CACTVS 3.385	Fc1ccc(cc1)C#CCNc2ccnc(c2)C(F)(F)F

Name:

~{N}-[3-(4-fluorophenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine

ChEMBL:

CHEMBL5094611

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).