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

Submission ID: EZ4
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.92

List of identified carbohydrate fragments:

• C₅H₉N₁O₅
  Fragment probability: 0.90
  Fragment mass: 149.12160000000003
  Fragment main chain atoms: [1, 2, 3, 4, 5]
  Fragment all atoms: [1, 13, 14, 7, 18, 2, 15, 8, 19, 3, 16, 9, 20, 4, 17, 10, 21, 5, 11, 6]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [1, 2, 3]
  Fragment all atoms: [1, 13, 14, 7, 18, 2, 15, 8, 19, 3, 16, 9, 20]
  

• C₅H₈N₁O₄
  Fragment probability: 0.73
  Fragment mass: 101.08050000000001
  Fragment main chain atoms: [5, 4, 3]
  Fragment all atoms: [5, 11, 6, 4, 17, 10, 21, 3, 16, 2, 15, 1, 13, 14, 8, 19, 9, 20]
  

• C₂H₂N₁O₂
  Fragment probability: 0.76
  Fragment mass: 71.05460000000001
  Fragment main chain atoms: [5, 4]
  Fragment all atoms: [5, 11, 6, 4, 17, 10, 21]
  

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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