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

Submission ID: E87
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.65
• Compound probability: 0.37

List of identified carbohydrate fragments:

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 178.22890000000004
  Fragment main chain atoms: [36, 40, 38, 52, 39, 41, 37]
  Fragment all atoms: [36, 126, 127, 46, 137, 40, 134, 45, 38, 130, 131, 52, 39, 132, 133, 41, 135, 51, 37, 128, 129, 50]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [37, 50, 43]
  Fragment all atoms: [37, 128, 129, 50, 43, 34, 122, 123, 31, 116, 117, 48]
  

• C₆H₉O₃
  Fragment probability: 0.62
  Fragment mass: 99.10759999999999
  Fragment main chain atoms: [37, 41, 51, 44]
  Fragment all atoms: [37, 128, 129, 50, 41, 135, 39, 132, 133, 51, 44, 35, 124, 125, 32, 118, 119, 49]
  

• C₉H₁₃O₄
  Fragment probability: 0.58
  Fragment mass: 125.1448
  Fragment main chain atoms: [43, 50, 37, 41, 51, 44]
  Fragment all atoms: [43, 34, 122, 123, 31, 116, 117, 48, 50, 37, 128, 129, 41, 135, 39, 132, 133, 51, 44, 35, 124, 125, 32, 118, 119, 49]
  

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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