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

Submission ID: 72M
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.36

List of identified carbohydrate fragments:

• C₆H₈N₁O₃
  Fragment probability: 1.00
  Fragment mass: 129.1137
  Fragment main chain atoms: [22, 23, 27, 39, 19]
  Fragment all atoms: [22, 58, 36, 66, 23, 59, 37, 67, 27, 60, 33, 39, 19, 57, 3, 44, 2, 43]
  

• C₆H₈O₂
  Fragment probability: 0.50
  Fragment mass: 114.09909999999999
  Fragment main chain atoms: [3, 19, 39]
  Fragment all atoms: [3, 44, 2, 43, 8, 49, 50, 19, 57, 22, 58, 23, 59, 36, 66, 39]
  

• C₅H₆N₁O₁
  Fragment probability: 0.36
  Fragment mass: 84.0963
  Fragment main chain atoms: [2, 3]
  Fragment all atoms: [2, 43, 8, 49, 50, 29, 3, 44, 19, 57, 22, 58, 39]
  

• C₃H₃N₁O₁
  Fragment probability: 0.36
  Fragment mass: 79.0997
  Fragment main chain atoms: [2, 8, 29, 26]
  Fragment all atoms: [2, 43, 8, 49, 50, 29, 26, 38]
  

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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