Ligand name: 2-NITROPROPANE
PDB ligand accession: NIS
DrugBank: n/a
PubChem: 398
ChEMBL: CHEMBL261886
InChI Key: FGLBSLMDCBOPQK-UHFFFAOYSA-N
SMILES: CC(C)[N+](=O)[O-]
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organic 1,3-dipolar compounds
    • Class: Allyl-type 1,3-dipolar organic compounds
      • Subclass: Organic nitro compounds

List of PDB structures and/or AlphaFold models with target protein Q9I4V0

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
2GJN	Download	Experimental	e2gjnA1	TIM beta/alpha-barrel	LigPlot