• Example saccharides
• Example non-saccharides
• RCSB Ligand Expo entries
• Saccharide entries in Ligand Expo
• Saccharide fingerprints

Submission ID: PA5
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.73

List of identified carbohydrate fragments:

• C₅H₉O₆
  Fragment probability: 0.94
  Fragment mass: 165.12100000000004
  Fragment main chain atoms: [1, 2, 3, 4, 5]
  Fragment all atoms: [1, 16, 17, 14, 2, 18, 6, 21, 3, 19, 7, 22, 4, 20, 8, 23, 5, 10, 9, 24]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [1, 2, 3]
  Fragment all atoms: [1, 16, 17, 14, 2, 18, 6, 21, 3, 19, 7, 22]
  

• C₅H₉O₅
  Fragment probability: 0.99
  Fragment mass: 118.08780000000002
  Fragment main chain atoms: [5, 4, 3]
  Fragment all atoms: [5, 10, 9, 24, 4, 20, 8, 23, 3, 19, 2, 18, 1, 16, 17, 6, 21, 7, 22]
  

• C₂H₃O₃
  Fragment probability: 0.88
  Fragment mass: 88.06190000000001
  Fragment main chain atoms: [5, 4]
  Fragment all atoms: [5, 10, 9, 24, 4, 20, 8, 23]
  

Most similar ligands:

Citation:

• Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y

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