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

Submission ID: 6KB
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.63

List of identified carbohydrate fragments:

• C₅H₈O₅
  Fragment probability: 1.00
  Fragment mass: 148.11370000000002
  Fragment main chain atoms: [14, 12, 8, 41, 19]
  Fragment all atoms: [14, 63, 29, 72, 12, 61, 27, 70, 8, 59, 4, 53, 54, 38, 41, 19, 66, 37]
  

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [40, 18, 15, 13, 9]
  Fragment all atoms: [40, 18, 65, 24, 15, 64, 42, 13, 62, 28, 71, 9, 60, 5, 55, 56, 39]
  

• C₄H₇O₃
  Fragment probability: 0.81
  Fragment mass: 103.09629999999999
  Fragment main chain atoms: [3, 1, 2, 10]
  Fragment all atoms: [3, 51, 52, 37, 1, 47, 48, 2, 49, 50, 10, 26, 25, 69]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 262.0482
  Fragment main chain atoms: [4, 38, 45, 43, 46, 39, 5]
  Fragment all atoms: [4, 53, 54, 38, 45, 43, 46, 39, 5, 55, 56]
  

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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