Ligand name: (4R)-2-METHYLPENTANE-2,4-DIOL
PDB ligand accession: MRD
DrugBank: n/a
PubChem: 5288845
ChEMBL: n/a
InChI Key: SVTBMSDMJJWYQN-RXMQYKEDSA-N
SMILES: CC(CC(C)(C)O)O
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organic oxygen compounds
    • Class: Organooxygen compounds
      • Subclass: Alcohols and polyols

List of PDB structures and/or AlphaFold models with target protein Q9IW06

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
1P9U	Download	Experimental	e1p9uA1 e1p9uA2 e1p9uC1 e1p9uC2 e1p9uD1 e1p9uD2 e1p9uE1 e1p9uE2	cradle loop barrel Coronavirus main proteinase (3Cl-pro, putative coronavirus nsp2) C-terminal domain cradle loop barrel Coronavirus main proteinase (3Cl-pro, putative coronavirus nsp2) C-terminal domain cradle loop barrel Coronavirus main proteinase (3Cl-pro, putative coronavirus nsp2) C-terminal domain cradle loop barrel Coronavirus main proteinase (3Cl-pro, putative coronavirus nsp2) C-terminal domain	LigPlot
1LVO	Download	Experimental	e1lvoA1 e1lvoA2 e1lvoB1 e1lvoB2 e1lvoC1 e1lvoC2 e1lvoD1 e1lvoD2 e1lvoE1 e1lvoE2 e1lvoF1 e1lvoF2	cradle loop barrel Coronavirus main proteinase (3Cl-pro, putative coronavirus nsp2) C-terminal domain cradle loop barrel Coronavirus main proteinase (3Cl-pro, putative coronavirus nsp2) C-terminal domain cradle loop barrel Coronavirus main proteinase (3Cl-pro, putative coronavirus nsp2) C-terminal domain cradle loop barrel Coronavirus main proteinase (3Cl-pro, putative coronavirus nsp2) C-terminal domain cradle loop barrel Coronavirus main proteinase (3Cl-pro, putative coronavirus nsp2) C-terminal domain cradle loop barrel Coronavirus main proteinase (3Cl-pro, putative coronavirus nsp2) C-terminal domain	LigPlot