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

Submission ID: SDP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.83
• Compound probability: 0.93

List of identified carbohydrate fragments:

• C₄H₁₀O₂
  Fragment probability: 0.62
  Fragment mass: 153.0932
  Fragment main chain atoms: [3, 12, 15, 13, 4]
  Fragment all atoms: [3, 22, 23, 1, 16, 17, 18, 12, 15, 13, 4, 24, 25, 2, 19, 20, 21]
  

• C₅H₈N₁O₂
  Fragment probability: 0.55
  Fragment mass: 167.09990000000002
  Fragment main chain atoms: [3, 12, 15, 14, 5]
  Fragment all atoms: [3, 22, 23, 1, 16, 17, 18, 12, 15, 14, 5, 26, 27, 6, 28, 7, 8]
  

• C₅H₉N₁O₄
  Fragment probability: 0.77
  Fragment mass: 212.11730000000006
  Fragment main chain atoms: [3, 12, 15, 14, 5, 6, 7]
  Fragment all atoms: [3, 22, 23, 1, 16, 17, 18, 12, 15, 14, 5, 26, 27, 6, 28, 8, 7, 9, 10, 31]
  

• C₅H₈N₁O₂
  Fragment probability: 0.55
  Fragment mass: 167.09990000000002
  Fragment main chain atoms: [4, 13, 15, 14, 5]
  Fragment all atoms: [4, 24, 25, 2, 19, 20, 21, 13, 15, 14, 5, 26, 27, 6, 28, 7, 8]
  

• C₅H₉N₁O₄
  Fragment probability: 0.77
  Fragment mass: 212.11730000000006
  Fragment main chain atoms: [4, 13, 15, 14, 5, 6, 7]
  Fragment all atoms: [4, 24, 25, 2, 19, 20, 21, 13, 15, 14, 5, 26, 27, 6, 28, 8, 7, 9, 10, 31]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 104.08439999999999
  Fragment main chain atoms: [5, 6, 7]
  Fragment all atoms: [5, 26, 27, 14, 6, 28, 8, 7, 9, 10, 31]
  

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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