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

Submission ID: 1Q0
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.56
• Compound probability: 0.36

List of identified carbohydrate fragments:

• C₆H₉N₁O₁
  Fragment probability: 0.42
  Fragment mass: 84.0963
  Fragment main chain atoms: [31, 35, 38]
  Fragment all atoms: [31, 104, 29, 101, 27, 97, 98, 35, 110, 34, 109, 33, 107, 108, 37, 38, 112]
  

• C₇H₁₁N₁O₂
  Fragment probability: 0.50
  Fragment mass: 128.14870000000002
  Fragment main chain atoms: [33, 34, 35, 31, 29]
  Fragment all atoms: [33, 107, 108, 43, 34, 109, 37, 35, 110, 38, 112, 31, 104, 29, 101, 27, 97, 98, 25, 93, 94]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 114.12220000000002
  Fragment main chain atoms: [33, 34, 35, 31]
  Fragment all atoms: [33, 107, 108, 43, 34, 109, 37, 35, 110, 38, 112, 31, 104]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [17, 18]
  Fragment all atoms: [17, 79, 15, 75, 76, 13, 71, 72, 18, 80, 20, 83, 84, 22, 87, 88]
  

• C₆H₉O₁
  Fragment probability: 0.46
  Fragment mass: 70.0896
  Fragment main chain atoms: [29, 31]
  Fragment all atoms: [29, 101, 27, 97, 98, 25, 93, 94, 31, 104, 35, 110, 34, 109, 38, 112]
  

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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