BioLiP

PDB

BioLiP

PDB CCD ID:

6K5

Number of entries in BioLiP:

Chemical formula:

C18 H21 Cl F3 N7 O2

InChI:

InChI=1S/C18H21ClF3N7O2/c19-7-17(10-30)8-29(9-17)16-26-14(25-15(27-16)28-1-3-31-4-2-28)11-6-24-13(23)5-12(11)18(20,21)22/h5-6,30H,1-4,7-10H2,(H2,23,24)

InChIKey:

LKZNXFAHMCIKNB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1c(c(cnc1N)c2nc(nc(n2)N3CC(C3)(CO)CCl)N4CCOCC4)C(F)(F)F
CACTVS 3.385	Nc1cc(c(cn1)c2nc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F
ACDLabs 12.01	FC(c1c(cnc(c1)N)c2nc(nc(n2)N3CC(C3)(CCl)CO)N4CCOCC4)(F)F

Name:

[1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol

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).