BioLiP

PDB

BioLiP

PDB CCD ID:

0SB

Number of entries in BioLiP:

Chemical formula:

C21 H20 F3 N5

InChI:

InChI=1S/C21H20F3N5/c22-21(23,24)16-7-8-26-20(14-16)28-19-6-2-5-18(27-19)15-3-1-4-17(13-15)29-11-9-25-10-12-29/h1-8,13-14,25H,9-12H2,(H,26,27,28)

InChIKey:

FCPDILGNMHIWJE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	FC(F)(F)c1ccnc(Nc2cccc(n2)c3cccc(c3)N4CCNCC4)c1
ACDLabs 12.01	FC(F)(F)c1cc(ncc1)Nc2nc(ccc2)c3cc(ccc3)N4CCNCC4
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)N2CCNCC2)c3cccc(n3)Nc4cc(ccn4)C(F)(F)F

Name:

N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine

ChEMBL:

CHEMBL2069346

ZINC:

ZINC000084706169

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).