BioLiP

PDB

BioLiP

PDB CCD ID:

KK2

Number of entries in BioLiP:

Chemical formula:

C15 H15 F3 N4 O

InChI:

InChI=1S/C15H15F3N4O/c16-15(17,18)11-3-1-10(2-4-11)12-9-13(21-14(19)20-12)22-5-7-23-8-6-22/h1-4,9H,5-8H2,(H2,19,20,21)

InChIKey:

XZLXJMNYYMKDDT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1ccc(cc1)c3nc(nc(N2CCOCC2)c3)N
OpenEye OEToolkits 1.7.6	c1cc(ccc1c2cc(nc(n2)N)N3CCOCC3)C(F)(F)F
CACTVS 3.385	Nc1nc(cc(n1)c2ccc(cc2)C(F)(F)F)N3CCOCC3

Name:

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

ZINC:

ZINC000098209080

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).