BioLiP

PDB

BioLiP

PDB CCD ID:

8VD

Number of entries in BioLiP:

Chemical formula:

C10 H13 F3 N4

InChI:

InChI=1S/C10H13F3N4/c11-10(12,13)8-5-9(16-6-15-8)17-7-1-3-14-4-2-7/h5-7,14H,1-4H2,(H,15,16,17)

InChIKey:

GRSDOXXGQOHABE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(ncnc1NC2CCNCC2)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1cc(ncn1)NC1CCNCC1
CACTVS 3.385	FC(F)(F)c1cc(NC2CCNCC2)ncn1

Name:

N-(piperidin-4-yl)-6-(trifluoromethyl)pyrimidin-4-amine

ZINC:

ZINC000098214202

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).