Ligand name: 2-ACETYL-THIAMINE DIPHOSPHATE
PDB ligand accession: HTL
DrugBank: DB02410
PubChem: 4369479
ChEMBL: n/a
InChI Key: GYRGKLZCJRVYRV-UHFFFAOYSA-O
SMILES: Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)C)CCOP(=O)(O)OP(=O)(O)O
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Diazines
      • Subclass: Pyrimidines and pyrimidine derivatives

List of PDB structures and/or AlphaFold models with target protein P94692

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
2UZA	Download	Experimental	e2uzaA4 e2uzaA5 e2uzaB5 e2uzaB4 e2uzaA5 e2uzaB5	Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding)	LigPlot
2C3Y	Download	Experimental	e2c3yA4 e2c3yA6 e2c3yB5 e2c3yB4 e2c3yA6 e2c3yB5	Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding)	LigPlot
1KEK	Download	Experimental	e1kekA4 e1kekA6 e1kekB6 e1kekB4 e1kekA6 e1kekB6	Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding)	LigPlot