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

Submission ID: SBA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.62
• Compound probability: 0.76

List of identified carbohydrate fragments:

• C₁₄H₁₆N₂O₅
  Fragment probability: 0.43
  Fragment mass: 242.22800000000004
  Fragment main chain atoms: [13, 29, 22, 24, 19, 21, 23, 18, 20, 14]
  Fragment all atoms: [13, 54, 55, 17, 9, 10, 48, 49, 29, 22, 27, 24, 19, 61, 12, 52, 53, 16, 59, 21, 26, 23, 18, 60, 11, 50, 51, 15, 58, 20, 62, 25, 65, 14, 56, 57, 28]
  

• C₁₅H₁₉N₂O₅
  Fragment probability: 0.45
  Fragment mass: 257.26240000000007
  Fragment main chain atoms: [13, 29, 22, 24, 19, 21, 23, 18, 20, 14, 28, 5]
  Fragment all atoms: [13, 54, 55, 17, 9, 10, 48, 49, 29, 22, 27, 24, 19, 61, 12, 52, 53, 16, 59, 21, 26, 23, 18, 60, 11, 50, 51, 15, 58, 20, 62, 25, 65, 14, 56, 57, 28, 5, 42, 43, 44]
  

• C₂H₅O₁
  Fragment probability: 0.62
  Fragment mass: 75.0862
  Fragment main chain atoms: [14, 28, 5]
  Fragment all atoms: [14, 56, 57, 28, 5, 42, 43, 44]
  

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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