BioLiP

PDB

BioLiP

PDB CCD ID:

YK1

Number of entries in BioLiP:

Chemical formula:

C23 H22 F4 N6 O2

InChI:

InChI=1S/C23H22F4N6O2/c1-33-7-6-12-9-18(35-2)17(8-13(12)11-33)30-22-29-10-14(20(28)34)21(32-22)31-19-15(23(25,26)27)4-3-5-16(19)24/h3-5,8-10H,6-7,11H2,1-2H3,(H2,28,34)(H2,29,30,31,32)

InChIKey:

RZLXOEIALAVGKH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4c(F)cccc4C(F)(F)F)n3
OpenEye OEToolkits 2.0.7	CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4c(cccc4F)C(F)(F)F)C(=O)N)OC
ACDLabs 12.01	FC(F)(F)c1cccc(F)c1Nc1nc(ncc1C(N)=O)Nc1cc2CN(C)CCc2cc1OC

Name:

4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide

ChEMBL:

CHEMBL4878586

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).