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

Submission ID: 9Q6
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.31

List of identified carbohydrate fragments:

• C₅H₁₀N₁O₄
  Fragment probability: 0.82
  Fragment mass: 131.1295
  Fragment main chain atoms: [6, 12, 13, 11]
  Fragment all atoms: [6, 43, 44, 31, 12, 46, 23, 51, 13, 47, 24, 52, 11, 45, 5, 41, 42, 21, 22, 50]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 73.0704
  Fragment main chain atoms: [6, 12]
  Fragment all atoms: [6, 43, 44, 31, 12, 46, 23, 51]
  

• C₅H₁₀O₄
  Fragment probability: 0.90
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [6, 12, 13]
  Fragment all atoms: [6, 43, 44, 31, 12, 46, 23, 51, 13, 47, 11, 45, 5, 41, 42, 22, 50, 24, 52]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 84.0963
  Fragment main chain atoms: [11, 13]
  Fragment all atoms: [11, 45, 5, 41, 42, 21, 22, 50, 13, 47, 24, 52]
  

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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