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

Submission ID: TXN
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.33

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [25, 19, 68, 34, 27]
  Fragment all atoms: [25, 109, 71, 19, 107, 10, 95, 96, 54, 124, 68, 34, 113, 51, 27, 111, 63]
  

• C₅H₆N₁O₄
  Fragment probability: 1.00
  Fragment mass: 144.10520000000002
  Fragment main chain atoms: [26, 28, 35, 69, 20]
  Fragment all atoms: [26, 110, 72, 28, 112, 64, 35, 114, 52, 69, 20, 108, 12, 99, 100, 67]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.08619999999999
  Fragment main chain atoms: [4, 3, 5]
  Fragment all atoms: [4, 84, 85, 53, 123, 3, 82, 83, 5, 86, 87, 65]
  

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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