SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C20 H21 F3 N4

InChI:

InChI=1S/C20H21F3N4/c21-20(22,23)16-7-4-6-15(12-16)18-13-17(25-19(14-24)26-18)8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13H,1-3,5,8-11H2

InChIKey:

XGXDWBUGQKHTSH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	FC(F)(F)c1cccc(c1)c2cc(CCCN3CCCCC3)nc(n2)C#N
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)C(F)(F)F)c2cc(nc(n2)C#N)CCCN3CCCCC3

Name:

4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

ChEMBL:

ZINC:

ZINC000049047453

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).