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

Submission ID: XT2
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.56

List of identified carbohydrate fragments:

• C₁₀H₁₅O₄
  Fragment probability: 1.00
  Fragment mass: 171.17010000000005
  Fragment main chain atoms: [34, 52, 38, 29, 37, 39, 118, 47, 123]
  Fragment all atoms: [34, 115, 16, 91, 92, 19, 97, 98, 52, 38, 119, 32, 113, 22, 103, 104, 45, 121, 29, 5, 70, 71, 37, 39, 120, 57, 118, 47, 123]
  

• C₉H₁₂O₄
  Fragment probability: 1.00
  Fragment mass: 142.15210000000002
  Fragment main chain atoms: [19, 16, 34, 39, 57, 42]
  Fragment all atoms: [19, 97, 98, 16, 91, 92, 34, 115, 52, 39, 120, 37, 118, 29, 47, 123, 57, 42, 18, 95, 96, 15, 89, 90, 53]
  

• C₅H₈O₃
  Fragment probability: 0.70
  Fragment mass: 86.08900000000001
  Fragment main chain atoms: [40, 41, 6]
  Fragment all atoms: [40, 48, 49, 124, 41, 24, 106, 107, 31, 112, 50, 125, 6, 72, 73, 74]
  

• C₇H₁₀O₁
  Fragment probability: 0.43
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [11, 12]
  Fragment all atoms: [11, 83, 26, 108, 2, 35, 61, 62, 63, 116, 12, 84, 30, 111, 15, 89, 90, 53]
  

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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