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

Submission ID: 3LE
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.81
• Compound probability: 0.33

List of identified carbohydrate fragments:

• C₄H₆N₂O₁
  Fragment probability: 0.40
  Fragment mass: 100.11880000000002
  Fragment main chain atoms: [10, 14, 12, 1]
  Fragment all atoms: [10, 73, 36, 14, 76, 29, 12, 75, 28, 1, 52, 53, 54]
  

• C₆H₆N₂O₂
  Fragment probability: 0.36
  Fragment mass: 151.1226
  Fragment main chain atoms: [10, 14, 29, 20, 18]
  Fragment all atoms: [10, 73, 36, 14, 76, 12, 75, 1, 52, 53, 54, 28, 29, 20, 39, 18]
  

• C₅H₆N₂O₂
  Fragment probability: 0.42
  Fragment mass: 123.1125
  Fragment main chain atoms: [10, 14, 29, 20]
  Fragment all atoms: [10, 73, 36, 14, 76, 12, 75, 1, 52, 53, 54, 28, 29, 20, 39]
  

• C₄H₇O₃
  Fragment probability: 0.81
  Fragment mass: 87.09690000000002
  Fragment main chain atoms: [21, 25, 2]
  Fragment all atoms: [21, 41, 40, 83, 25, 3, 58, 59, 60, 48, 2, 55, 56, 57]
  

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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