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

Submission ID: M72
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.79

List of identified carbohydrate fragments:

• C₇H₉O₄
  Fragment probability: 0.61
  Fragment mass: 131.10639999999998
  Fragment main chain atoms: [10, 8, 9, 14, 1]
  Fragment all atoms: [10, 12, 13, 26, 8, 23, 11, 25, 9, 24, 7, 6, 5, 22, 21, 14, 1, 15, 16, 17]
  

• C₂H₃O₃
  Fragment probability: 0.88
  Fragment mass: 87.054
  Fragment main chain atoms: [10, 8]
  Fragment all atoms: [10, 12, 13, 26, 8, 23, 11, 25]
  

• C₆H₆O₄
  Fragment probability: 0.58
  Fragment mass: 100.07260000000001
  Fragment main chain atoms: [10, 8, 9]
  Fragment all atoms: [10, 12, 13, 26, 8, 23, 11, 25, 9, 24, 7, 6, 5, 22, 21, 14]
  

• C₅H₆O₁
  Fragment probability: 0.40
  Fragment mass: 69.0817
  Fragment main chain atoms: [1, 14, 9]
  Fragment all atoms: [1, 15, 16, 17, 14, 9, 24, 7, 6, 5, 22, 21]
  

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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