Ligand name: nitroethane
PDB ligand accession: NIE
DrugBank: n/a
PubChem: 6587
ChEMBL: CHEMBL15625
InChI Key: MCSAJNNLRCFZED-UHFFFAOYSA-N
SMILES: CC[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 Q9FDD4

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
3BW3	Download	Experimental	e3bw3A1	TIM beta/alpha-barrel	LigPlot