Ligand name: (3S,5S,9R,20R,21R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,20, 21-pentahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)
PDB ligand accession: TUY
DrugBank: n/a
PubChem: 146675159
ChEMBL: n/a
InChI Key: WLCAXJYUSAHDIC-HNBYOPSBSA-N
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(C(C(=O)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 Q96I99

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
6WCV	Download	Experimental	e6wcvA1 e6wcvA2 e6wcvB1	Flavodoxin-like Rossmann-like Flavodoxin-like	LigPlot