BioLiP

PDB

BioLiP

PDB CCD ID:

KK3

Number of entries in BioLiP:

Chemical formula:

C17 H19 F3 N4

InChI:

InChI=1S/C17H19F3N4/c1-11-6-8-24(9-7-11)15-10-14(22-16(21)23-15)12-2-4-13(5-3-12)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H2,21,22,23)

InChIKey:

YZEUYKXNCFTYAI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1CCN(CC1)c2cc(nc(n2)N)c3ccc(cc3)C(F)(F)F
CACTVS 3.385	CC1CCN(CC1)c2cc(nc(N)n2)c3ccc(cc3)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1ccc(cc1)c2nc(nc(c2)N3CCC(CC3)C)N

Name:

4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

ZINC:

ZINC000098209081

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).