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

Submission ID: 3CD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.51

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [17, 15, 12, 41, 21]
  Fragment all atoms: [17, 62, 33, 70, 15, 60, 31, 68, 12, 58, 6, 52, 53, 39, 41, 21, 64, 28]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [16, 18, 22, 42, 13]
  Fragment all atoms: [16, 61, 32, 69, 18, 63, 34, 71, 22, 65, 29, 42, 13, 59, 7, 54, 55, 40]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 262.0482
  Fragment main chain atoms: [6, 39, 44, 43, 45, 40, 7]
  Fragment all atoms: [6, 52, 53, 39, 44, 43, 45, 40, 7, 54, 55]
  

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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