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

Submission ID: 2XU
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.64

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [24, 26, 22, 19, 43, 28, 40, 74, 85, 72, 38, 83]
  Fragment all atoms: [24, 26, 76, 42, 22, 19, 69, 11, 63, 64, 33, 80, 43, 28, 78, 45, 40, 74, 85, 72, 38, 83]
  

• C₈H₁₃N₁O₆
  Fragment probability: 1.00
  Fragment mass: 219.1914
  Fragment main chain atoms: [21, 23, 25, 20, 44, 27, 14, 79, 2, 29, 35, 73, 39, 84]
  Fragment all atoms: [21, 71, 23, 25, 75, 45, 20, 70, 12, 65, 66, 34, 81, 44, 27, 77, 41, 14, 79, 2, 49, 50, 51, 29, 35, 73, 39, 84]
  

• C₃H₇O₁
  Fragment probability: 0.58
  Fragment mass: 59.0868
  Fragment main chain atoms: [7, 3, 1]
  Fragment all atoms: [7, 57, 58, 41, 3, 52, 53, 1, 46, 47, 48]
  

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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