Ligand name: (2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-CYCLOHEXYL-3,4-DIHYDROXY-6-PHENYLHEXANE-2,5-DIYL]BIS[3-METHYL-2-({[METHYL(PYRIDIN-2-YLMETHYL)AMINO]CARBONYL}AMINO)BUTANAMIDE]
PDB ligand accession: AI
DrugBank: n/a
PubChem: 15942654
ChEMBL: CHEMBL407875
InChI Key: JQIFSYRTTKZQMY-UNHORJANSA-N
SMILES: CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organic acids and derivatives
    • Class: Carboxylic acids and derivatives
      • Subclass: Amino acids, peptides, and analogues

List of PDB structures and/or AlphaFold models with target protein Q9J2R0

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
2FLE	Download	Experimental	e2fleA1 e2fleB1	cradle loop barrel cradle loop barrel	LigPlot