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

Submission ID: 4RS
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.96

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [13, 11, 9, 6, 26, 15, 23, 46, 55, 44, 21, 53, 42, 19, 51]
  Fragment all atoms: [13, 11, 9, 6, 40, 4, 36, 37, 17, 50, 26, 15, 48, 28, 23, 46, 55, 44, 21, 53, 42, 19, 51]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [10, 12, 14, 16, 27, 7, 20, 43, 52, 22, 45, 54, 47, 24, 56]
  Fragment all atoms: [10, 12, 14, 16, 49, 28, 27, 7, 41, 5, 38, 39, 25, 20, 43, 52, 22, 45, 54, 47, 24, 56]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [5, 25, 8]
  Fragment all atoms: [5, 38, 39, 25, 8, 3, 34, 35, 2, 32, 33, 18]
  

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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