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

Submission ID: 2XV
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.91

List of identified carbohydrate fragments:

• C₈H₁₃N₁O₆
  Fragment probability: 1.00
  Fragment mass: 219.19140000000004
  Fragment main chain atoms: [15, 13, 19, 31, 12, 17, 10, 58, 3, 24, 21, 52, 26, 62]
  Fragment all atoms: [15, 13, 50, 19, 56, 29, 31, 12, 49, 9, 46, 47, 23, 60, 17, 54, 32, 10, 58, 3, 36, 37, 38, 24, 21, 52, 26, 62]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [14, 11, 30, 20, 16, 18, 51, 25, 61, 27, 53, 63]
  Fragment all atoms: [14, 11, 48, 8, 44, 45, 22, 59, 30, 20, 57, 32, 16, 18, 55, 28, 51, 25, 61, 27, 53, 63]
  

• C₃H₅O₁
  Fragment probability: 0.58
  Fragment mass: 57.071
  Fragment main chain atoms: [7, 5, 2]
  Fragment all atoms: [7, 42, 43, 29, 5, 39, 2, 34, 35]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 57.071
  Fragment main chain atoms: [7, 5]
  Fragment all atoms: [7, 42, 43, 29, 5, 39]
  

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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