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

Submission ID: L5P
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.83

List of identified carbohydrate fragments:

• C₁₁H₁₈N₂O₆
  Fragment probability: 0.63
  Fragment mass: 277.2934
  Fragment main chain atoms: [6, 9, 10, 8, 5, 13, 4, 2, 1, 3, 7, 11]
  Fragment all atoms: [6, 34, 35, 22, 9, 37, 15, 42, 10, 38, 16, 43, 8, 14, 5, 32, 33, 13, 4, 30, 31, 2, 26, 27, 1, 24, 25, 3, 28, 29, 7, 36, 12, 11, 18, 17, 44]
  

• C₅H₈N₁O₄
  Fragment probability: 0.73
  Fragment mass: 131.1295
  Fragment main chain atoms: [6, 9, 10, 8]
  Fragment all atoms: [6, 34, 35, 22, 9, 37, 15, 42, 10, 38, 16, 43, 8, 5, 32, 33, 13, 14]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 73.0704
  Fragment main chain atoms: [6, 9]
  Fragment all atoms: [6, 34, 35, 22, 9, 37, 15, 42]
  

• C₅H₈O₄
  Fragment probability: 0.80
  Fragment mass: 101.0805
  Fragment main chain atoms: [6, 9, 10]
  Fragment all atoms: [6, 34, 35, 22, 9, 37, 15, 42, 10, 38, 8, 5, 32, 33, 14, 16, 43]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 84.0963
  Fragment main chain atoms: [8, 10]
  Fragment all atoms: [8, 5, 32, 33, 13, 14, 10, 38, 16, 43]
  

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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