Ligand name: CAFFEINE
PDB ligand accession: CFF
DrugBank: DB00201
PubChem: 2519
ChEMBL: CHEMBL113
InChI Key: RYYVLZVUVIJVGH-UHFFFAOYSA-N
SMILES: Cn1cnc2c1C(=O)N(C(=O)N2C)C
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Imidazopyrimidines
      • Subclass: Purines and purine derivatives

List of PDB structures and/or AlphaFold models with target protein A9LI60

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
3G6M	Download	Experimental	e3g6mA1 e3g6mA2	FKBP-like TIM beta/alpha-barrel	LigPlot