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

Submission ID: HU2
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.39
• Compound probability: 0.56

List of identified carbohydrate fragments:

• C₁₁H₉N₃O₅
  Fragment probability: 0.38
  Fragment mass: 210.1665
  Fragment main chain atoms: [34, 29, 38, 28, 20, 35, 33, 30]
  Fragment all atoms: [34, 44, 45, 97, 29, 92, 24, 16, 17, 78, 79, 38, 28, 39, 20, 84, 85, 35, 33, 43, 30, 26, 90, 14, 74, 75, 36, 40]
  

• C₈H₆N₂O₄
  Fragment probability: 0.39
  Fragment mass: 182.1333
  Fragment main chain atoms: [34, 29, 38, 28, 20, 35, 33]
  Fragment all atoms: [34, 44, 45, 97, 29, 92, 24, 16, 17, 78, 79, 38, 28, 39, 20, 84, 85, 35, 33, 43]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [12, 13]
  Fragment all atoms: [12, 72, 15, 76, 77, 21, 86, 13, 73, 18, 80, 81, 25, 89]
  

• C₄H₃N₂O₂
  Fragment probability: 0.35
  Fragment mass: 68.054
  Fragment main chain atoms: [30, 33]
  Fragment all atoms: [30, 26, 90, 14, 74, 75, 36, 40, 33, 43, 35]
  

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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