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

Submission ID: FII
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.62
• Compound probability: 0.83

List of identified carbohydrate fragments:

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 70.0698
  Fragment main chain atoms: [12, 11]
  Fragment all atoms: [12, 48, 49, 23, 11, 47]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 14]
  Fragment all atoms: [1, 25, 26, 27, 14]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 14]
  Fragment all atoms: [2, 28, 29, 30, 14]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 15]
  Fragment all atoms: [3, 31, 32, 33, 15]
  

• C₈H₁₂N₁O₂
  Fragment probability: 0.47
  Fragment mass: 125.16789999999999
  Fragment main chain atoms: [4, 16, 11, 12, 23, 18, 17]
  Fragment all atoms: [4, 34, 35, 36, 16, 10, 45, 46, 6, 39, 40, 11, 47, 12, 48, 49, 23, 18, 17, 13, 50, 51, 19]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [4, 16]
  Fragment all atoms: [4, 34, 35, 36, 16]
  

• C₄H₅N₁O₂
  Fragment probability: 0.50
  Fragment mass: 96.10700000000001
  Fragment main chain atoms: [17, 18, 23, 12, 11]
  Fragment all atoms: [17, 13, 50, 51, 19, 18, 23, 12, 48, 49, 11, 47]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 69.1246
  Fragment main chain atoms: [7, 14]
  Fragment all atoms: [7, 41, 5, 37, 38, 8, 42, 43, 14]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [9, 15]
  Fragment all atoms: [9, 44, 6, 39, 40, 10, 45, 46, 15]
  

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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