BioLiP

PDB

BioLiP

PDB CCD ID:

6K7

Number of entries in BioLiP:

Chemical formula:

C19 H22 Cl F3 N6 O2

InChI:

InChI=1S/C19H22ClF3N6O2/c20-8-18(11-30)9-29(10-18)17-26-14(6-16(27-17)28-1-3-31-4-2-28)12-7-25-15(24)5-13(12)19(21,22)23/h5-7,30H,1-4,8-11H2,(H2,24,25)

InChIKey:

JQPAIKDXQCXSKJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1c(c(cnc1N)c2cc(nc(n2)N3CC(C3)(CO)CCl)N4CCOCC4)C(F)(F)F
CACTVS 3.385	Nc1cc(c(cn1)c2cc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F
ACDLabs 12.01	c2(N1CCOCC1)cc(nc(n2)N3CC(C3)(CO)CCl)c4c(C(F)(F)F)cc(nc4)N

Name:

[1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)pyrimidin-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).