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

Submission ID: 5FE
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.62
• Compound probability: 0.31

List of identified carbohydrate fragments:

• C₈H₉N₂O₄
  Fragment probability: 0.47
  Fragment mass: 199.18350000000007
  Fragment main chain atoms: [20, 11, 17, 24, 39, 25, 15, 7]
  Fragment all atoms: [20, 45, 49, 11, 78, 79, 17, 85, 42, 96, 24, 89, 29, 39, 25, 46, 15, 83, 36, 7, 68, 69, 70]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 57.071
  Fragment main chain atoms: [20, 49, 8]
  Fragment all atoms: [20, 11, 78, 79, 17, 85, 45, 49, 8, 71, 72, 73]
  

• C₅H₅N₁O₃
  Fragment probability: 0.50
  Fragment mass: 128.10580000000002
  Fragment main chain atoms: [20, 11, 17, 24, 29]
  Fragment all atoms: [20, 45, 49, 11, 78, 79, 17, 85, 42, 96, 24, 89, 39, 29]
  

• C₆H₈N₁O₃
  Fragment probability: 0.54
  Fragment mass: 143.1402
  Fragment main chain atoms: [8, 49, 20, 11, 17, 24, 29]
  Fragment all atoms: [8, 71, 72, 73, 49, 20, 45, 11, 78, 79, 17, 85, 42, 96, 24, 89, 39, 29]
  

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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