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

Submission ID: PG4
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:

• C₈H₁₈O₅
  Fragment probability: 0.75
  Fragment mass: 194.22480000000004
  Fragment main chain atoms: [1, 3, 11, 5, 7, 13, 8, 6, 12, 4, 2]
  Fragment all atoms: [1, 14, 15, 9, 30, 3, 18, 19, 11, 5, 22, 23, 7, 26, 27, 13, 8, 28, 29, 6, 24, 25, 12, 4, 20, 21, 2, 16, 17, 10, 31]
  

• C₄H₉O₃
  Fragment probability: 0.81
  Fragment mass: 105.1121
  Fragment main chain atoms: [1, 3, 11, 5]
  Fragment all atoms: [1, 14, 15, 9, 30, 3, 18, 19, 11, 5, 22, 23, 7, 26, 27, 13]
  

• C₆H₁₃O₄
  Fragment probability: 0.79
  Fragment mass: 149.1645
  Fragment main chain atoms: [1, 3, 11, 5, 7, 13, 8, 6]
  Fragment all atoms: [1, 14, 15, 9, 30, 3, 18, 19, 11, 5, 22, 23, 7, 26, 27, 13, 8, 28, 29, 6, 24, 25, 12]
  

• C₆H₁₃O₄
  Fragment probability: 0.79
  Fragment mass: 149.1645
  Fragment main chain atoms: [2, 4, 12, 6, 8, 13, 7, 5]
  Fragment all atoms: [2, 16, 17, 10, 31, 4, 20, 21, 12, 6, 24, 25, 8, 28, 29, 13, 7, 26, 27, 5, 22, 23, 11]
  

• C₄H₉O₃
  Fragment probability: 0.81
  Fragment mass: 105.1121
  Fragment main chain atoms: [2, 4, 12, 6]
  Fragment all atoms: [2, 16, 17, 10, 31, 4, 20, 21, 12, 6, 24, 25, 8, 28, 29, 13]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [5, 7, 13, 8, 6]
  Fragment all atoms: [5, 22, 23, 11, 7, 26, 27, 13, 8, 28, 29, 6, 24, 25, 12]
  

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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