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

Submission ID: P4G
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₈H₁₈O₃
  Fragment probability: 0.62
  Fragment mass: 162.22599999999997
  Fragment main chain atoms: [3, 9, 5, 7, 11, 8, 6, 10, 4]
  Fragment all atoms: [3, 18, 19, 1, 12, 13, 14, 9, 5, 22, 23, 7, 26, 27, 11, 8, 28, 29, 6, 24, 25, 10, 4, 20, 21, 2, 15, 16, 17]
  

• C₄H₉O₂
  Fragment probability: 0.69
  Fragment mass: 89.11269999999999
  Fragment main chain atoms: [3, 9, 5]
  Fragment all atoms: [3, 18, 19, 1, 12, 13, 14, 9, 5, 22, 23, 7, 26, 27, 11]
  

• C₆H₁₃O₃
  Fragment probability: 0.71
  Fragment mass: 133.1651
  Fragment main chain atoms: [3, 9, 5, 7, 11, 8, 6]
  Fragment all atoms: [3, 18, 19, 1, 12, 13, 14, 9, 5, 22, 23, 7, 26, 27, 11, 8, 28, 29, 6, 24, 25, 10]
  

• C₆H₁₃O₃
  Fragment probability: 0.71
  Fragment mass: 133.1651
  Fragment main chain atoms: [4, 10, 6, 8, 11, 7, 5]
  Fragment all atoms: [4, 20, 21, 2, 15, 16, 17, 10, 6, 24, 25, 8, 28, 29, 11, 7, 26, 27, 5, 22, 23, 9]
  

• C₄H₉O₂
  Fragment probability: 0.69
  Fragment mass: 89.11269999999999
  Fragment main chain atoms: [4, 10, 6]
  Fragment all atoms: [4, 20, 21, 2, 15, 16, 17, 10, 6, 24, 25, 8, 28, 29, 11]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [5, 7, 11, 8, 6]
  Fragment all atoms: [5, 22, 23, 9, 7, 26, 27, 11, 8, 28, 29, 6, 24, 25, 10]
  

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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