Ligand name: 5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
PDB ligand accession: 60U
DrugBank: n/a
PubChem: 44479524
ChEMBL: CHEMBL3799339
InChI Key: NAIWJSDALLQSJO-BUXKBTBVSA-N
SMILES: CCOc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)C)F
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organic nitrogen compounds
    • Class: Organonitrogen compounds
      • Subclass: Amines

List of PDB structures and/or AlphaFold models with target protein P56817

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
5HDX	Download	Experimental	e5hdxA1 e5hdxA2 e5hdxB1 e5hdxB2	cradle loop barrel cradle loop barrel cradle loop barrel cradle loop barrel	LigPlot