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

Submission ID: 8LA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.58

List of identified carbohydrate fragments:

• C₅H₉O₅
  Fragment probability: 1.00
  Fragment mass: 149.12160000000003
  Fragment main chain atoms: [21, 20, 19, 33, 22]
  Fragment all atoms: [21, 56, 30, 62, 20, 55, 29, 61, 19, 54, 12, 52, 53, 28, 60, 33, 22, 57, 32]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [2, 13]
  Fragment all atoms: [2, 36, 37, 38, 13]
  

• C₆H₈N₁
  Fragment probability: 0.31
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 24, 4]
  Fragment all atoms: [3, 39, 40, 41, 24, 15, 10, 7, 50, 47, 27, 4, 42, 43, 44]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 24]
  Fragment all atoms: [3, 39, 40, 41, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [4, 24]
  Fragment all atoms: [4, 42, 43, 44, 24]
  

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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