Ligand name: 3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
PDB ligand accession: 60W
DrugBank: n/a
PubChem: 71492530
ChEMBL: CHEMBL3800286
InChI Key: UKGROMSNWKWCLS-HJPURHCSSA-N
SMILES: CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5ncc(c(n5)OC)F
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Benzenoids
    • Class: Benzene and substituted derivatives
      • Subclass: Benzonitriles

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
5HDU	Download	Experimental	e5hduA1 e5hduA2 e5hduB1 e5hduB2	cradle loop barrel cradle loop barrel cradle loop barrel cradle loop barrel	LigPlot