Ligand name: TOMUDEX
PDB ligand accession: D16
DrugBank: DB00293
PubChem: 104758;5281913;135400182;
ChEMBL: CHEMBL225071
InChI Key: IVTVGDXNLFLDRM-HNNXBMFYSA-N
SMILES: CC1=NC(=O)c2cc(ccc2N1)CN(C)c3ccc(s3)C(=O)NC(CCC(=O)O)C(=O)O
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organic acids and derivatives
    • Class: Carboxylic acids and derivatives
      • Subclass: Amino acids, peptides, and analogues

List of PDB structures and/or AlphaFold models with target protein Q77J90

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
7XYK	Download	Experimental	e7xykA1 e7xykB1 e7xykC1 e7xykD1	Thymidylate synthase/dCMP hydroxymethylase Thymidylate synthase/dCMP hydroxymethylase Thymidylate synthase/dCMP hydroxymethylase Thymidylate synthase/dCMP hydroxymethylase	LigPlot