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

Submission ID: AV1
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.61

List of identified carbohydrate fragments:

• C₅H₉O₄
  Fragment probability: 1.00
  Fragment mass: 133.12220000000002
  Fragment main chain atoms: [5, 9, 6, 30, 1]
  Fragment all atoms: [5, 44, 22, 53, 9, 47, 23, 54, 6, 45, 2, 39, 40, 31, 30, 1, 37, 38]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.12100000000004
  Fragment main chain atoms: [33, 14, 11, 10, 7]
  Fragment all atoms: [33, 14, 50, 21, 11, 49, 25, 56, 10, 48, 24, 55, 7, 46, 3, 41, 42, 32]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 262.0482
  Fragment main chain atoms: [2, 31, 35, 34, 36, 32, 3]
  Fragment all atoms: [2, 39, 40, 31, 35, 34, 36, 32, 3, 41, 42]
  

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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