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

Submission ID: 3XQ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.40

List of identified carbohydrate fragments:

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 91.0856
  Fragment main chain atoms: [18, 20, 19]
  Fragment all atoms: [18, 61, 62, 22, 66, 20, 65, 23, 67, 19, 63, 64, 25]
  

• C₆H₁₁O₄
  Fragment probability: 0.79
  Fragment mass: 117.1228
  Fragment main chain atoms: [18, 20, 19, 25, 21]
  Fragment all atoms: [18, 61, 62, 22, 66, 20, 65, 23, 67, 19, 63, 64, 25, 21, 17, 59, 60, 16, 57, 58, 24]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 86.089
  Fragment main chain atoms: [19, 25, 21]
  Fragment all atoms: [19, 63, 64, 25, 21, 17, 59, 60, 16, 57, 58, 24]
  

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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