BioLiP

PDB

BioLiP

PDB CCD ID:

TFV

Number of entries in BioLiP:

Chemical formula:

C18 H16 Cl F3 N6

InChI:

InChI=1S/C18H16ClF3N6/c1-11-15(19)17(28-16(27-11)13-4-2-3-7-23-13)25-9-8-24-14-6-5-12(10-26-14)18(20,21)22/h2-7,10H,8-9H2,1H3,(H,24,26)(H,25,27,28)

InChIKey:

RKRMHCLBTVBYAU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1ccc(nc1)NCCNc2nc(nc(c2Cl)C)c3ncccc3
CACTVS 3.370	Cc1nc(nc(NCCNc2ccc(cn2)C(F)(F)F)c1Cl)c3ccccn3
OpenEye OEToolkits 1.7.6	Cc1c(c(nc(n1)c2ccccn2)NCCNc3ccc(cn3)C(F)(F)F)Cl

Name:

N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine

ChEMBL:

CHEMBL2375628

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).