BioLiP

PDB

BioLiP

PDB CCD ID:

6TT

Number of entries in BioLiP:

Chemical formula:

C20 H19 F3 N6 O2

InChI:

InChI=1S/C20H19F3N6O2/c1-3-17(30)27-15-6-4-5-7-16(15)28-18-14(20(21,22)23)11-25-19(29-18)26-12-8-13(31-2)10-24-9-12/h4-11H,3H2,1-2H3,(H,27,30)(H2,25,26,28,29)

InChIKey:

GGUZEGQAJBEJAF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3cc(cnc3)OC)C(F)(F)F
CACTVS 3.385	CCC(=O)Nc1ccccc1Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F

Name:

~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide

ZINC:

ZINC000584905007

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).