Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate
PDB ligand accession: A61
DrugBank: n/a
PubChem: 53308636
ChEMBL: n/a
InChI Key: RAFDIRILGICCDS-OPUPNEDUSA-N
SMILES: CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5
Drug action: n/a

ClassyFire chemical classification:

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

List of PDB structures and/or AlphaFold models with target protein Q90K99

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
3O9I	Download	Experimental	e3o9iA1 e3o9iB1	cradle loop barrel cradle loop barrel	LigPlot