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

Submission ID: HXJ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.57
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₆H₉N₁O₁
  Fragment probability: 0.42
  Fragment mass: 84.0963
  Fragment main chain atoms: [14, 20, 24]
  Fragment all atoms: [14, 61, 13, 60, 11, 56, 57, 20, 71, 19, 70, 18, 68, 69, 22, 24, 73]
  

• C₆H₁₀N₂O₃
  Fragment probability: 0.57
  Fragment mass: 236.16180000000003
  Fragment main chain atoms: [17, 28, 30, 29, 18, 19, 20, 14]
  Fragment all atoms: [17, 66, 67, 16, 64, 65, 23, 28, 30, 29, 18, 68, 69, 19, 70, 22, 20, 71, 24, 73, 14, 61]
  

• C₇H₁₁N₁O₂
  Fragment probability: 0.50
  Fragment mass: 128.14870000000002
  Fragment main chain atoms: [18, 19, 20, 14, 13]
  Fragment all atoms: [18, 68, 69, 29, 19, 70, 22, 20, 71, 24, 73, 14, 61, 13, 60, 11, 56, 57, 10, 54, 55]
  

• C₆H₉O₁
  Fragment probability: 0.46
  Fragment mass: 70.0896
  Fragment main chain atoms: [13, 14]
  Fragment all atoms: [13, 60, 11, 56, 57, 10, 54, 55, 14, 61, 20, 71, 19, 70, 24, 73]
  

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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