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

Submission ID: CPH
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.95
• Compound probability: 0.43

List of identified carbohydrate fragments:

• C₉H₁₅O₄
  Fragment probability: 0.64
  Fragment mass: 160.16730000000004
  Fragment main chain atoms: [2, 8, 16, 20, 21, 30, 3]
  Fragment all atoms: [2, 34, 35, 36, 8, 44, 22, 49, 16, 46, 25, 52, 20, 29, 21, 48, 11, 45, 5, 17, 41, 42, 47, 30, 3, 37, 38, 39]
  

• C₂H₅O₁
  Fragment probability: 0.62
  Fragment mass: 58.0789
  Fragment main chain atoms: [2, 8]
  Fragment all atoms: [2, 34, 35, 36, 8, 44, 22, 49]
  

• C₅H₈O₃
  Fragment probability: 0.70
  Fragment mass: 86.08899999999998
  Fragment main chain atoms: [2, 8, 16]
  Fragment all atoms: [2, 34, 35, 36, 8, 44, 22, 49, 16, 46, 20, 21, 48, 29, 25, 52]
  

• C₄H₇O₃
  Fragment probability: 0.81
  Fragment mass: 116.1149
  Fragment main chain atoms: [2, 8, 16, 20]
  Fragment all atoms: [2, 34, 35, 36, 8, 44, 22, 49, 16, 46, 25, 52, 20, 29]
  

• C₇H₁₀O₃
  Fragment probability: 0.57
  Fragment mass: 128.1256
  Fragment main chain atoms: [3, 30, 21, 20, 16]
  Fragment all atoms: [3, 37, 38, 39, 30, 21, 48, 11, 45, 5, 17, 41, 42, 47, 20, 29, 16, 46, 25, 52]
  

• C₈H₁₁O₃
  Fragment probability: 0.53
  Fragment mass: 99.1076
  Fragment main chain atoms: [3, 30, 21, 20]
  Fragment all atoms: [3, 37, 38, 39, 30, 21, 48, 11, 45, 5, 17, 41, 42, 47, 20, 16, 46, 8, 44, 25, 52, 29]
  

• C₂H₂O₂
  Fragment probability: 0.95
  Fragment mass: 84.0732
  Fragment main chain atoms: [16, 20]
  Fragment all atoms: [16, 46, 25, 52, 20, 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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