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

Submission ID: AA1
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.65
• Compound probability: 0.93

List of identified carbohydrate fragments:

• C₈H₁₂N₁O₅
  Fragment probability: 0.65
  Fragment mass: 218.20660000000004
  Fragment main chain atoms: [2, 15, 8, 4, 3, 6, 10, 5, 7]
  Fragment all atoms: [2, 19, 20, 1, 16, 17, 18, 15, 8, 14, 4, 23, 24, 3, 21, 22, 6, 11, 10, 5, 25, 26, 7, 12, 13, 29]
  

• C₅H₉O₂
  Fragment probability: 0.65
  Fragment mass: 71.0975
  Fragment main chain atoms: [2, 15, 8]
  Fragment all atoms: [2, 19, 20, 1, 16, 17, 18, 15, 8, 4, 23, 24, 3, 21, 22, 14]
  

• C₆H₇N₁O₅
  Fragment probability: 0.65
  Fragment mass: 189.14570000000003
  Fragment main chain atoms: [7, 5, 10, 6, 3, 4, 8]
  Fragment all atoms: [7, 12, 13, 29, 5, 25, 26, 10, 6, 11, 3, 21, 22, 4, 23, 24, 8, 14, 15]
  

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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