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

Submission ID: 7AO
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.46
• Compound probability: 0.35

List of identified carbohydrate fragments:

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [2, 25]
  Fragment all atoms: [2, 60, 61, 62, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 40.0637
  Fragment main chain atoms: [1, 10]
  Fragment all atoms: [1, 58, 59, 10, 84]
  

• C₃H₄
  Fragment probability: 0.33
  Fragment mass: 53.0823
  Fragment main chain atoms: [10, 11]
  Fragment all atoms: [10, 84, 1, 58, 59, 11, 85]
  

• C₇H₁₀
  Fragment probability: 0.36
  Fragment mass: 52.0744
  Fragment main chain atoms: [11, 14]
  Fragment all atoms: [11, 85, 10, 84, 1, 58, 59, 14, 89, 27, 105, 4, 40, 66, 67, 68, 116]
  

• C₇H₁₁O₁
  Fragment probability: 0.46
  Fragment mass: 69.0817
  Fragment main chain atoms: [17, 18]
  Fragment all atoms: [17, 92, 26, 104, 3, 37, 63, 64, 65, 113, 18, 93, 35, 111, 24, 102, 103, 49, 119]
  

• C₅H₆
  Fragment probability: 0.30
  Fragment mass: 67.10879999999999
  Fragment main chain atoms: [21, 25]
  Fragment all atoms: [21, 98, 28, 106, 5, 37, 69, 70, 71, 113, 25]
  

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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