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

Submission ID: CL4
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.41

List of identified carbohydrate fragments:

• C₆H₈N₁O₃
  Fragment probability: 1.00
  Fragment mass: 129.1137
  Fragment main chain atoms: [14, 15, 19, 34, 11]
  Fragment all atoms: [14, 44, 29, 52, 15, 45, 30, 53, 19, 46, 25, 34, 11, 43, 2, 36, 1, 35]
  

• C₆H₈O₂
  Fragment probability: 0.50
  Fragment mass: 114.09909999999999
  Fragment main chain atoms: [2, 11, 34]
  Fragment all atoms: [2, 36, 1, 35, 3, 37, 38, 11, 43, 14, 44, 15, 45, 29, 52, 34]
  

• C₅H₆N₁O₁
  Fragment probability: 0.36
  Fragment mass: 84.0963
  Fragment main chain atoms: [1, 2]
  Fragment all atoms: [1, 35, 3, 37, 38, 21, 2, 36, 11, 43, 14, 44, 34]
  

• C₃H₃N₁O₁
  Fragment probability: 0.36
  Fragment mass: 79.0997
  Fragment main chain atoms: [1, 3, 21, 18]
  Fragment all atoms: [1, 35, 3, 37, 38, 21, 18, 31]
  

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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