BioLiP

PDB

BioLiP

PDB CCD ID:

A1BML

Number of entries in BioLiP:

Chemical formula:

C9 H11 F3 N4

InChI:

InChI=1S/C9H11F3N4/c10-9(11,12)7-1-2-14-8(15-7)16-5-3-13-4-6-16/h1-2,13H,3-6H2

InChIKey:

WBJVPAABGFBMJQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1ccnc(n1)N2CCNCC2
ACDLabs 14.52	FC(F)(F)c1nc(ncc1)N1CCNCC1
OpenEye OEToolkits 3.1.0.0	c1cnc(nc1C(F)(F)F)N2CCNCC2

Name:

2-(piperazin-1-yl)-4-(trifluoromethyl)pyrimidine

ChEMBL:

CHEMBL2335157

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).