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

Submission ID: DG9
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.40

List of identified carbohydrate fragments:

• C₅H₈N₂O₃
  Fragment probability: 1.00
  Fragment mass: 145.13620000000003
  Fragment main chain atoms: [47, 26, 21, 20, 15]
  Fragment all atoms: [47, 26, 86, 36, 21, 84, 39, 95, 20, 83, 38, 94, 15, 80, 9, 71, 72, 35]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [11, 27, 3]
  Fragment all atoms: [11, 75, 76, 46, 27, 22, 4, 85, 25, 40, 96, 60, 61, 62, 3, 57, 58, 59]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [11, 27, 22, 25]
  Fragment all atoms: [11, 75, 76, 46, 27, 3, 4, 57, 58, 59, 60, 61, 62, 22, 85, 40, 96, 25, 41, 31]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [11, 27]
  Fragment all atoms: [11, 75, 76, 46, 27]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [3, 27]
  Fragment all atoms: [3, 57, 58, 59, 27]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [4, 27]
  Fragment all atoms: [4, 60, 61, 62, 27]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [25, 22, 27]
  Fragment all atoms: [25, 41, 31, 22, 85, 40, 96, 27]
  

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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