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

Submission ID: 1JD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.81
• Compound probability: 0.30

List of identified carbohydrate fragments:

• C₄H₉O₁
  Fragment probability: 0.56
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [11, 32, 13, 1]
  Fragment all atoms: [11, 50, 51, 32, 13, 53, 2, 37, 38, 39, 1, 34, 35, 36]
  

• C₃H₃N₁O₃
  Fragment probability: 0.81
  Fragment mass: 87.05399999999999
  Fragment main chain atoms: [11, 17, 21]
  Fragment all atoms: [11, 50, 51, 32, 17, 54, 33, 21, 31, 29]
  

• C₃H₇O₁
  Fragment probability: 0.58
  Fragment mass: 59.0868
  Fragment main chain atoms: [1, 13, 2]
  Fragment all atoms: [1, 34, 35, 36, 13, 53, 32, 2, 37, 38, 39]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [1, 13, 32, 11, 17, 21]
  Fragment all atoms: [1, 34, 35, 36, 13, 53, 2, 37, 38, 39, 32, 11, 50, 51, 17, 54, 33, 21, 31, 29]
  

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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