Ligand name: (1~{R},2~{S},5~{S},6~{S})-2-[(1~{S})-1-[3-[(4-azanylidene-2-methyl-1~{H}-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl (phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1,4-bis(oxidanyl)-4-oxidanylidene-butyl]-6-oxidanyl-5-(3-oxid anyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohex-3-ene-1-carboxylic acid
PDB ligand accession: TOI
DrugBank: n/a
PubChem: 121225429
ChEMBL: n/a
InChI Key: AJVZCJMDQDMTBE-BLORIJLWSA-O
SMILES: Cc1c(sc([n+]1CC2=CNC(=NC2=N)C)C(CCC(=O)O)(C3C=CC(C(C3C(=O)O)O)OC(=C)C(=O)O)O)CCOP(=O)(O)OP(=O)(O)O

ClassyFire chemical classification:

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

List of proteins that are targets for TOI

#	DrugDomain Data	UniProt Accession	Drug Action	Affinity data
1	P9WK11_TOI	P9WK11	n/a