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BioLiP

PDB CCD ID: 6K7
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1c(c(cnc1N)c2cc(nc(n2)N3CC(C3)(CO)CCl)N4CCOCC4)C(F)(F)F
CACTVS 3.385Nc1cc(c(cn1)c2cc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F
ACDLabs 12.01c2(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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