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

Submission ID: CYW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.75
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₉N₁O₄
  Fragment probability: 0.65
  Fragment mass: 193.2204
  Fragment main chain atoms: [5, 4, 2, 12, 6, 3, 1]
  Fragment all atoms: [5, 9, 10, 23, 4, 19, 7, 2, 16, 17, 12, 6, 11, 3, 18, 8, 22, 1, 13, 14, 15]
  

• C₄H₄N₁O₃
  Fragment probability: 0.56
  Fragment mass: 162.18660000000003
  Fragment main chain atoms: [5, 4, 2, 12, 6]
  Fragment all atoms: [5, 9, 10, 23, 4, 19, 7, 2, 16, 17, 12, 6, 11]
  

• C₃H₅O₂
  Fragment probability: 0.75
  Fragment mass: 73.07039999999999
  Fragment main chain atoms: [1, 3, 6]
  Fragment all atoms: [1, 13, 14, 15, 3, 18, 8, 22, 6, 11]
  

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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