Ligand name: 3-oxo-4-pregnene-20-carboxyl-Coenzyme A
PDB ligand accession: 4BN
DrugBank: n/a
PubChem: 86208118
ChEMBL: n/a
InChI Key: CJJBDUCNUMWUJX-ZKTJOKCMSA-N
SMILES: CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)OP(=O)(O)O)O
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Lipids and lipid-like molecules
    • Class: Fatty Acyls
      • Subclass: Fatty acyl thioesters

List of PDB structures and/or AlphaFold models with target protein I1SFB1

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
4WNB	Download	Experimental	e4wnbA1 e4wnbB1	Thioesterase/thiol ester dehydrase-isomerase-like Thioesterase/thiol ester dehydrase-isomerase-like	LigPlot