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

Submission ID: DXA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.95
• Compound probability: 0.42

List of identified carbohydrate fragments:

• C₉H₁₆O₄
  Fragment probability: 0.67
  Fragment mass: 160.16730000000004
  Fragment main chain atoms: [3, 12, 20, 23, 24, 31, 4]
  Fragment all atoms: [3, 38, 39, 40, 12, 54, 25, 58, 20, 56, 27, 59, 23, 30, 24, 57, 15, 55, 10, 9, 51, 52, 49, 50, 31, 4, 41, 42, 43]
  

• C₂H₅O₁
  Fragment probability: 0.62
  Fragment mass: 58.0789
  Fragment main chain atoms: [3, 12]
  Fragment all atoms: [3, 38, 39, 40, 12, 54, 25, 58]
  

• C₅H₈O₃
  Fragment probability: 0.70
  Fragment mass: 86.08899999999998
  Fragment main chain atoms: [3, 12, 20]
  Fragment all atoms: [3, 38, 39, 40, 12, 54, 25, 58, 20, 56, 23, 24, 57, 30, 27, 59]
  

• C₄H₇O₃
  Fragment probability: 0.81
  Fragment mass: 116.1149
  Fragment main chain atoms: [3, 12, 20, 23]
  Fragment all atoms: [3, 38, 39, 40, 12, 54, 25, 58, 20, 56, 27, 59, 23, 30]
  

• C₇H₁₁O₃
  Fragment probability: 0.61
  Fragment mass: 128.1256
  Fragment main chain atoms: [4, 31, 24, 23, 20]
  Fragment all atoms: [4, 41, 42, 43, 31, 24, 57, 15, 55, 10, 9, 51, 52, 49, 50, 23, 30, 20, 56, 27, 59]
  

• C₈H₁₂O₃
  Fragment probability: 0.56
  Fragment mass: 99.1076
  Fragment main chain atoms: [4, 31, 24, 23]
  Fragment all atoms: [4, 41, 42, 43, 31, 24, 57, 15, 55, 10, 9, 51, 52, 49, 50, 23, 20, 56, 12, 54, 27, 59, 30]
  

• C₂H₂O₂
  Fragment probability: 0.95
  Fragment mass: 84.0732
  Fragment main chain atoms: [20, 23]
  Fragment all atoms: [20, 56, 27, 59, 23, 30]
  

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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