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

Submission ID: 1NH
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.62
• Compound probability: 0.46

List of identified carbohydrate fragments:

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 55.0552
  Fragment main chain atoms: [15, 14]
  Fragment all atoms: [15, 56, 57, 32, 14, 55]
  

• C₈H₁₀O₁
  Fragment probability: 0.38
  Fragment mass: 68.0738
  Fragment main chain atoms: [17, 31, 18]
  Fragment all atoms: [17, 59, 60, 20, 9, 2, 50, 39, 40, 41, 31, 18, 61, 62, 21, 10, 16, 51, 58]
  

• C₅H₈O₁
  Fragment probability: 0.50
  Fragment mass: 70.0896
  Fragment main chain atoms: [17, 20, 2]
  Fragment all atoms: [17, 59, 60, 31, 20, 9, 50, 6, 45, 46, 2, 39, 40, 41]
  

• C₆H₁₀O₁
  Fragment probability: 0.50
  Fragment mass: 84.1161
  Fragment main chain atoms: [17, 20, 9]
  Fragment all atoms: [17, 59, 60, 31, 20, 2, 39, 40, 41, 9, 50, 6, 45, 46, 8, 48, 49]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 70.0896
  Fragment main chain atoms: [17, 20]
  Fragment all atoms: [17, 59, 60, 31, 20]
  

• C₆H₆O₁
  Fragment probability: 0.33
  Fragment mass: 96.12680000000002
  Fragment main chain atoms: [18, 31, 17, 20]
  Fragment all atoms: [18, 61, 62, 21, 10, 16, 51, 58, 31, 17, 59, 60, 20]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [1, 19]
  Fragment all atoms: [1, 36, 37, 38, 19]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 70.08959999999999
  Fragment main chain atoms: [2, 20]
  Fragment all atoms: [2, 39, 40, 41, 20]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 84.11609999999999
  Fragment main chain atoms: [9, 20]
  Fragment all atoms: [9, 50, 6, 45, 46, 8, 48, 49, 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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