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

Submission ID: 2XP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.93
• Compound probability: 0.90

List of identified carbohydrate fragments:

• C₅H₅O₁
  Fragment probability: 0.35
  Fragment mass: 69.0817
  Fragment main chain atoms: [4, 2, 1]
  Fragment all atoms: [4, 15, 8, 2, 12, 1, 11, 3, 13, 14, 5]
  

• C₄H₅O₁
  Fragment probability: 0.44
  Fragment mass: 55.0552
  Fragment main chain atoms: [4, 2]
  Fragment all atoms: [4, 15, 8, 2, 12, 1, 11, 3, 13, 14]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 71.05460000000001
  Fragment main chain atoms: [6, 5]
  Fragment all atoms: [6, 9, 10, 17, 5]
  

• C₄H₄
  Fragment probability: 0.25
  Fragment mass: 69.0817
  Fragment main chain atoms: [1, 2]
  Fragment all atoms: [1, 11, 3, 13, 14, 5, 2, 12]
  

• C₃H₃
  Fragment probability: 0.25
  Fragment mass: 97.09179999999999
  Fragment main chain atoms: [1, 3, 5]
  Fragment all atoms: [1, 11, 3, 13, 14, 5]
  

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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