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

Submission ID: MX1
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.83
• Compound probability: 0.63

List of identified carbohydrate fragments:

• C₉H₆N₂O₇
  Fragment probability: 0.50
  Fragment mass: 199.11750000000006
  Fragment main chain atoms: [14, 11, 13, 20, 18, 17]
  Fragment all atoms: [14, 23, 24, 46, 11, 42, 9, 3, 4, 36, 37, 13, 22, 20, 18, 16, 43, 30, 19, 29, 17, 27, 28, 48]
  

• C₁₀H₉N₂O₇
  Fragment probability: 0.52
  Fragment mass: 214.15190000000004
  Fragment main chain atoms: [14, 11, 13, 20, 18, 29, 2]
  Fragment all atoms: [14, 23, 24, 46, 11, 42, 9, 3, 4, 36, 37, 13, 22, 20, 18, 16, 17, 43, 30, 19, 27, 28, 48, 29, 2, 33, 34, 35]
  

• C₈H₅N₁O₆
  Fragment probability: 0.50
  Fragment mass: 183.11810000000003
  Fragment main chain atoms: [14, 11, 13, 20, 18]
  Fragment all atoms: [14, 23, 24, 46, 11, 42, 9, 3, 4, 36, 37, 13, 22, 20, 18, 17, 27, 28, 48, 29]
  

• C₄H₅N₂O₄
  Fragment probability: 0.77
  Fragment mass: 117.07990000000001
  Fragment main chain atoms: [17, 18, 29, 2]
  Fragment all atoms: [17, 27, 28, 48, 18, 16, 43, 30, 19, 20, 29, 2, 33, 34, 35]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 101.0805
  Fragment main chain atoms: [2, 29, 18]
  Fragment all atoms: [2, 33, 34, 35, 29, 18, 17, 27, 28, 48, 20]
  

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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