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

Submission ID: JH2
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 0.60

List of identified carbohydrate fragments:

• C₂H₃O₂
  Fragment probability: 0.97
  Fragment mass: 56.0631
  Fragment main chain atoms: [16, 19, 5]
  Fragment all atoms: [16, 18, 19, 5, 33, 34, 35]
  

• C₅H₆O₂
  Fragment probability: 0.50
  Fragment mass: 69.03880000000001
  Fragment main chain atoms: [16, 12]
  Fragment all atoms: [16, 18, 19, 12, 47, 14, 3, 9, 27, 28, 29, 41, 42]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [2, 13]
  Fragment all atoms: [2, 24, 25, 26, 13]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 14]
  Fragment all atoms: [3, 27, 28, 29, 14]
  

• C₆H₉O₂
  Fragment probability: 0.54
  Fragment mass: 84.0732
  Fragment main chain atoms: [5, 19, 16, 12]
  Fragment all atoms: [5, 33, 34, 35, 19, 16, 18, 12, 47, 14, 3, 9, 27, 28, 29, 41, 42]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [8, 13]
  Fragment all atoms: [8, 40, 7, 38, 39, 9, 41, 42, 13]
  

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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