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

Submission ID: FX8
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.22

List of identified carbohydrate fragments:

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 102.11149999999999
  Fragment main chain atoms: [18, 62, 19]
  Fragment all atoms: [18, 98, 99, 17, 96, 97, 54, 62, 19, 100, 101, 20, 102, 103, 63]
  

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 146.1639
  Fragment main chain atoms: [18, 62, 19, 20, 63, 21]
  Fragment all atoms: [18, 98, 99, 17, 96, 97, 54, 62, 19, 100, 101, 20, 102, 103, 63, 21, 104, 105, 22, 106, 107, 64]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [19, 20, 63, 21]
  Fragment all atoms: [19, 100, 101, 62, 20, 102, 103, 63, 21, 104, 105, 22, 106, 107, 64]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 70.13250000000001
  Fragment main chain atoms: [2, 45]
  Fragment all atoms: [2, 69, 70, 71, 45]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 70.13250000000001
  Fragment main chain atoms: [3, 45]
  Fragment all atoms: [3, 72, 73, 74, 45]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 70.13250000000001
  Fragment main chain atoms: [4, 45]
  Fragment all atoms: [4, 75, 76, 77, 45]
  

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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