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

Submission ID: XXP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.56
• Compound probability: 0.85

List of identified carbohydrate fragments:

• C₆H₅N₁O₄
  Fragment probability: 0.50
  Fragment mass: 155.10800000000003
  Fragment main chain atoms: [3, 4, 1, 2, 5, 6]
  Fragment all atoms: [3, 16, 8, 17, 4, 7, 1, 14, 2, 15, 5, 9, 6, 10, 11, 18]
  

• C₅H₄N₁O₁
  Fragment probability: 0.27
  Fragment mass: 82.08050000000001
  Fragment main chain atoms: [3, 4, 1]
  Fragment all atoms: [3, 16, 8, 17, 4, 7, 1, 14, 2, 15, 5]
  

• C₄H₄N₁O₁
  Fragment probability: 0.33
  Fragment mass: 110.09060000000001
  Fragment main chain atoms: [3, 4, 1, 2]
  Fragment all atoms: [3, 16, 8, 17, 4, 7, 1, 14, 2, 15]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 55.0552
  Fragment main chain atoms: [3, 4]
  Fragment all atoms: [3, 16, 8, 17, 4]
  

• C₅H₄N₁O₂
  Fragment probability: 0.36
  Fragment mass: 139.10860000000002
  Fragment main chain atoms: [3, 4, 1, 2, 5]
  Fragment all atoms: [3, 16, 8, 17, 4, 7, 1, 14, 2, 15, 5, 9]
  

• C₄H₃O₃
  Fragment probability: 0.56
  Fragment mass: 125.08210000000001
  Fragment main chain atoms: [6, 5, 2, 1]
  Fragment all atoms: [6, 10, 11, 18, 5, 9, 2, 15, 1, 14]
  

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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