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

Submission ID: Y69
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.57

List of identified carbohydrate fragments:

• C₉H₁₉O₃
  Fragment probability: 0.64
  Fragment mass: 161.2181
  Fragment main chain atoms: [2, 19, 14, 15, 21, 17, 16, 20, 13]
  Fragment all atoms: [2, 25, 26, 1, 22, 23, 24, 19, 14, 48, 49, 15, 50, 51, 21, 17, 54, 55, 16, 52, 53, 20, 13, 46, 47, 11, 43, 44, 9, 39, 40]
  

• C₄H₉O₂
  Fragment probability: 0.69
  Fragment mass: 89.11269999999999
  Fragment main chain atoms: [2, 19, 14]
  Fragment all atoms: [2, 25, 26, 1, 22, 23, 24, 19, 14, 48, 49, 15, 50, 51, 21]
  

• C₆H₁₃O₃
  Fragment probability: 0.71
  Fragment mass: 133.1651
  Fragment main chain atoms: [2, 19, 14, 15, 21, 17, 16]
  Fragment all atoms: [2, 25, 26, 1, 22, 23, 24, 19, 14, 48, 49, 15, 50, 51, 21, 17, 54, 55, 16, 52, 53, 20]
  

• C₇H₁₄O₃
  Fragment probability: 0.71
  Fragment mass: 132.1572
  Fragment main chain atoms: [13, 20, 16, 17, 21, 15, 14]
  Fragment all atoms: [13, 46, 47, 11, 43, 44, 9, 39, 40, 20, 16, 52, 53, 17, 54, 55, 21, 15, 50, 51, 14, 48, 49, 19]
  

• C₅H₁₀O₂
  Fragment probability: 0.70
  Fragment mass: 88.10479999999998
  Fragment main chain atoms: [13, 20, 16]
  Fragment all atoms: [13, 46, 47, 11, 43, 44, 9, 39, 40, 20, 16, 52, 53, 17, 54, 55, 21]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [14, 15, 21, 17, 16]
  Fragment all atoms: [14, 48, 49, 19, 15, 50, 51, 21, 17, 54, 55, 16, 52, 53, 20]
  

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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