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

Submission ID: T8N
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:

• C₆H₅O₄
  Fragment probability: 0.54
  Fragment mass: 129.0906
  Fragment main chain atoms: [5, 2, 4, 7]
  Fragment all atoms: [5, 9, 8, 20, 2, 17, 4, 3, 18, 19, 6, 7, 11, 12, 21]
  

• C₅H₄O₂
  Fragment probability: 0.40
  Fragment mass: 70.0467
  Fragment main chain atoms: [5, 2]
  Fragment all atoms: [5, 9, 8, 20, 2, 17, 4, 3, 7, 18, 19]
  

• C₃H₂O₂
  Fragment probability: 0.50
  Fragment mass: 129.0906
  Fragment main chain atoms: [5, 2, 4]
  Fragment all atoms: [5, 9, 8, 20, 2, 17, 4]
  

• C₆H₄O₄
  Fragment probability: 0.50
  Fragment mass: 128.08270000000002
  Fragment main chain atoms: [6, 3, 4, 7]
  Fragment all atoms: [6, 13, 10, 3, 18, 19, 4, 2, 17, 5, 7, 11, 12, 21]
  

• C₄H₅O₂
  Fragment probability: 0.56
  Fragment mass: 57.071
  Fragment main chain atoms: [6, 13, 1]
  Fragment all atoms: [6, 3, 18, 19, 4, 10, 13, 1, 14, 15, 16]
  

• C₃H₂O₂
  Fragment probability: 0.50
  Fragment mass: 128.08270000000002
  Fragment main chain atoms: [6, 3, 4]
  Fragment all atoms: [6, 13, 10, 3, 18, 19, 4]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 84.07320000000001
  Fragment main chain atoms: [7, 4]
  Fragment all atoms: [7, 11, 12, 21, 4]
  

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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