Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-p henylbutan-2-yl}carbamate
PDB ligand accession: 74T
DrugBank: DB15623
PubChem: 53361968
ChEMBL: CHEMBL4756129
InChI Key: JQUNFHFWXCXPRK-AMMMHQJVSA-N
SMILES: CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)sc(n5)NC6CCN(CC6)C7CCCC7
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
3R4B	Download	Experimental	e3r4bA1 e3r4bB1	cradle loop barrel cradle loop barrel	LigPlot