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

Submission ID: 2UN
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.90
• Compound probability: 0.46

List of identified carbohydrate fragments:

• C₇H₄O₄
  Fragment probability: 0.43
  Fragment mass: 128.0827
  Fragment main chain atoms: [17, 19, 18]
  Fragment all atoms: [17, 21, 26, 19, 13, 12, 46, 47, 15, 44, 45, 14, 18, 22, 27]
  

• C₆H₇O₂
  Fragment probability: 0.46
  Fragment mass: 55.0552
  Fragment main chain atoms: [17, 26, 1]
  Fragment all atoms: [17, 19, 13, 12, 18, 46, 47, 44, 45, 21, 26, 1, 29, 30, 31]
  

• C₈H₇O₄
  Fragment probability: 0.47
  Fragment mass: 143.11709999999997
  Fragment main chain atoms: [17, 19, 18, 27, 2]
  Fragment all atoms: [17, 21, 26, 19, 13, 12, 46, 47, 15, 44, 45, 14, 18, 22, 27, 2, 32, 33, 34]
  

• C₂O₂
  Fragment probability: 0.90
  Fragment mass: 128.0827
  Fragment main chain atoms: [17, 19]
  Fragment all atoms: [17, 21, 26, 19]
  

• C₈H₇O₄
  Fragment probability: 0.47
  Fragment mass: 143.11709999999997
  Fragment main chain atoms: [18, 19, 17, 26, 1]
  Fragment all atoms: [18, 22, 27, 19, 13, 12, 46, 47, 15, 44, 45, 14, 17, 21, 26, 1, 29, 30, 31]
  

• C₆H₇O₂
  Fragment probability: 0.46
  Fragment mass: 55.0552
  Fragment main chain atoms: [18, 27, 2]
  Fragment all atoms: [18, 19, 13, 12, 17, 46, 47, 44, 45, 22, 27, 2, 32, 33, 34]
  

• C₂O₂
  Fragment probability: 0.90
  Fragment mass: 128.0827
  Fragment main chain atoms: [18, 19]
  Fragment all atoms: [18, 22, 27, 19]
  

• C₉H₁₀O₄
  Fragment probability: 0.50
  Fragment mass: 158.15149999999997
  Fragment main chain atoms: [1, 26, 17, 19, 18, 27, 2]
  Fragment all atoms: [1, 29, 30, 31, 26, 17, 21, 19, 13, 12, 46, 47, 15, 44, 45, 14, 18, 22, 27, 2, 32, 33, 34]
  

• C₃H₃O₂
  Fragment probability: 0.58
  Fragment mass: 143.1171
  Fragment main chain atoms: [1, 26, 17, 19]
  Fragment all atoms: [1, 29, 30, 31, 26, 17, 21, 19]
  

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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