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

Submission ID: I03
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.62
• Compound probability: 0.46

List of identified carbohydrate fragments:

• C₅H₇N₁O₂
  Fragment probability: 0.50
  Fragment mass: 87.09689999999999
  Fragment main chain atoms: [17, 28, 18]
  Fragment all atoms: [17, 63, 64, 33, 71, 28, 16, 61, 62, 20, 30, 18, 65, 66, 38]
  

• C₆H₇N₁O₃
  Fragment probability: 0.50
  Fragment mass: 111.11829999999999
  Fragment main chain atoms: [17, 28, 18, 38, 27]
  Fragment all atoms: [17, 63, 64, 33, 71, 28, 16, 61, 62, 20, 30, 18, 65, 66, 38, 27, 35]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 71.0975
  Fragment main chain atoms: [17, 28]
  Fragment all atoms: [17, 63, 64, 33, 71, 28]
  

• C₅H₆N₁O₂
  Fragment probability: 0.45
  Fragment mass: 82.0805
  Fragment main chain atoms: [18, 38, 27]
  Fragment all atoms: [18, 65, 66, 28, 16, 17, 61, 62, 63, 64, 30, 38, 27, 35]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 87.0969
  Fragment main chain atoms: [18, 28]
  Fragment all atoms: [18, 65, 66, 38, 28]
  

• C₃H₂O₂
  Fragment probability: 0.50
  Fragment mass: 111.11829999999999
  Fragment main chain atoms: [27, 38, 18, 28]
  Fragment all atoms: [27, 35, 38, 18, 65, 66, 28]
  

• C₆H₆N₁O₁
  Fragment probability: 0.31
  Fragment mass: 79.0997
  Fragment main chain atoms: [1, 19, 31, 26]
  Fragment all atoms: [1, 40, 41, 42, 19, 67, 21, 9, 10, 54, 55, 31, 26, 34]
  

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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