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

Submission ID: 7AK
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.46
• Compound probability: 0.48

List of identified carbohydrate fragments:

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [2, 18]
  Fragment all atoms: [2, 45, 46, 47, 18]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 40.0637
  Fragment main chain atoms: [1, 10]
  Fragment all atoms: [1, 43, 44, 10, 69]
  

• C₃H₄
  Fragment probability: 0.33
  Fragment mass: 53.0823
  Fragment main chain atoms: [10, 11]
  Fragment all atoms: [10, 69, 1, 43, 44, 11, 70]
  

• C₇H₁₀
  Fragment probability: 0.36
  Fragment mass: 52.0744
  Fragment main chain atoms: [11, 12]
  Fragment all atoms: [11, 70, 10, 69, 1, 43, 44, 12, 71, 20, 80, 4, 31, 51, 52, 53, 91]
  

• C₇H₁₁O₁
  Fragment probability: 0.46
  Fragment mass: 69.0817
  Fragment main chain atoms: [13, 14]
  Fragment all atoms: [13, 72, 19, 79, 3, 28, 48, 49, 50, 88, 14, 73, 26, 86, 17, 77, 78, 35, 94]
  

• C₅H₆
  Fragment probability: 0.30
  Fragment mass: 67.10879999999999
  Fragment main chain atoms: [15, 18]
  Fragment all atoms: [15, 74, 21, 81, 5, 28, 54, 55, 56, 88, 18]
  

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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