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

Submission ID: A33
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.93
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₇N₁O₆
  Fragment probability: 0.88
  Fragment mass: 175.1159
  Fragment main chain atoms: [3, 1, 6, 2, 4]
  Fragment all atoms: [3, 9, 8, 20, 1, 14, 15, 6, 5, 13, 12, 22, 7, 2, 16, 17, 4, 10, 11, 21]
  

• C₆H₆N₁O₄
  Fragment probability: 0.54
  Fragment mass: 130.0985
  Fragment main chain atoms: [3, 1, 6, 5]
  Fragment all atoms: [3, 9, 8, 20, 1, 14, 15, 6, 2, 16, 17, 4, 7, 5, 13, 12, 22]
  

• C₃H₃O₂
  Fragment probability: 0.58
  Fragment mass: 130.0985
  Fragment main chain atoms: [3, 1, 6]
  Fragment all atoms: [3, 9, 8, 20, 1, 14, 15, 6]
  

• C₆H₆N₁O₄
  Fragment probability: 0.54
  Fragment mass: 130.0985
  Fragment main chain atoms: [4, 2, 6, 5]
  Fragment all atoms: [4, 10, 11, 21, 2, 16, 17, 6, 1, 14, 15, 3, 7, 5, 13, 12, 22]
  

• C₃H₃O₂
  Fragment probability: 0.58
  Fragment mass: 97.09179999999999
  Fragment main chain atoms: [4, 2, 6]
  Fragment all atoms: [4, 10, 11, 21, 2, 16, 17, 6]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 85.0811
  Fragment main chain atoms: [5, 6]
  Fragment all atoms: [5, 13, 12, 22, 6]
  

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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