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

Submission ID: OXV
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.30

List of identified carbohydrate fragments:

• C₈H₁₆N₂O₃
  Fragment probability: 0.61
  Fragment mass: 190.23940000000002
  Fragment main chain atoms: [18, 40, 20, 22, 42, 23, 21, 41, 19]
  Fragment all atoms: [18, 70, 71, 15, 65, 66, 34, 40, 20, 74, 75, 22, 78, 79, 42, 23, 80, 81, 21, 76, 77, 41, 19, 72, 73, 16, 67, 68, 35]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [18, 40, 20]
  Fragment all atoms: [18, 70, 71, 15, 65, 66, 34, 40, 20, 74, 75, 22, 78, 79, 42]
  

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 147.1718
  Fragment main chain atoms: [18, 40, 20, 22, 42, 23, 21]
  Fragment all atoms: [18, 70, 71, 15, 65, 66, 34, 40, 20, 74, 75, 22, 78, 79, 42, 23, 80, 81, 21, 76, 77, 41]
  

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 147.1718
  Fragment main chain atoms: [19, 41, 21, 23, 42, 22, 20]
  Fragment all atoms: [19, 72, 73, 16, 67, 68, 35, 41, 21, 76, 77, 23, 80, 81, 42, 22, 78, 79, 20, 74, 75, 40]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [19, 41, 21]
  Fragment all atoms: [19, 72, 73, 16, 67, 68, 35, 41, 21, 76, 77, 23, 80, 81, 42]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [20, 22, 42, 23, 21]
  Fragment all atoms: [20, 74, 75, 40, 22, 78, 79, 42, 23, 80, 81, 21, 76, 77, 41]
  

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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