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

Submission ID: 4C4
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.81

List of identified carbohydrate fragments:

• C₁₀H₈O₄
  Fragment probability: 1.00
  Fragment mass: 151.09619999999998
  Fragment main chain atoms: [19, 15, 20, 31, 23, 21]
  Fragment all atoms: [19, 26, 64, 15, 61, 20, 17, 62, 11, 3, 56, 57, 38, 39, 40, 31, 23, 28, 21, 22, 18, 27]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [2, 16]
  Fragment all atoms: [2, 35, 36, 37, 16]
  

• C₅H₅O₁
  Fragment probability: 0.35
  Fragment mass: 64.0851
  Fragment main chain atoms: [4, 18, 22]
  Fragment all atoms: [4, 41, 42, 43, 18, 13, 59, 12, 58, 22, 27]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 100.09570000000002
  Fragment main chain atoms: [5, 30, 24, 25, 14]
  Fragment all atoms: [5, 44, 45, 46, 30, 24, 29, 25, 14, 60]
  

• C₆H₅O₁
  Fragment probability: 0.29
  Fragment mass: 77.10369999999999
  Fragment main chain atoms: [13, 18, 22]
  Fragment all atoms: [13, 59, 12, 58, 16, 18, 4, 41, 42, 43, 22, 27]
  

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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