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

Submission ID: 2XW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.71

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [16, 18, 14, 11, 39, 20, 36, 62, 75, 60, 34, 73]
  Fragment all atoms: [16, 18, 64, 38, 14, 11, 57, 6, 51, 52, 31, 71, 39, 20, 66, 41, 36, 62, 75, 60, 34, 73]
  

• C₈H₁₃N₁O₆
  Fragment probability: 1.00
  Fragment mass: 219.1914
  Fragment main chain atoms: [13, 15, 17, 12, 40, 19, 9, 69, 2, 33, 24, 61, 35, 74]
  Fragment all atoms: [13, 59, 15, 17, 63, 41, 12, 58, 7, 53, 54, 32, 72, 40, 19, 65, 37, 9, 69, 2, 44, 45, 46, 33, 24, 61, 35, 74]
  

• C₃H₅O₁
  Fragment probability: 0.58
  Fragment mass: 57.071
  Fragment main chain atoms: [4, 3, 1]
  Fragment all atoms: [4, 48, 49, 37, 3, 47, 1, 42, 43]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 57.071
  Fragment main chain atoms: [4, 3]
  Fragment all atoms: [4, 48, 49, 37, 3, 47]
  

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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