BioLiP

PDB

BioLiP

PDB CCD ID:

KF3

Number of entries in BioLiP:

Chemical formula:

C20 H19 F3 N6 O2

InChI:

InChI=1S/C20H19F3N6O2/c1-19(2,3)18-26-10-15(27-13-8-24-11-25-9-13)16(29-18)17(30)28-12-5-4-6-14(7-12)31-20(21,22)23/h4-11,27H,1-3H3,(H,28,30)

InChIKey:

FANWTWSOWRMEEV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ncc(c(n1)C(=O)Nc2cccc(c2)OC(F)(F)F)Nc3cncnc3
CACTVS 3.385	CC(C)(C)c1ncc(Nc2cncnc2)c(n1)C(=O)Nc3cccc(OC(F)(F)F)c3
ACDLabs 12.01	CC(C)(C)c1nc(C(=O)Nc2cccc(OC(F)(F)F)c2)c(cn1)Nc1cncnc1

Name:

2-tert-butyl-5-[(pyrimidin-5-yl)amino]-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

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).