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

Submission ID: DRZ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.69

List of identified carbohydrate fragments:

• C₅H₉O₄
  Fragment probability: 0.85
  Fragment mass: 133.12220000000002
  Fragment main chain atoms: [2, 1, 4, 5, 3]
  Fragment all atoms: [2, 16, 6, 1, 14, 15, 4, 19, 7, 21, 5, 20, 8, 22, 3, 17, 18, 12]
  

• C₃H₅O₂
  Fragment probability: 0.75
  Fragment mass: 86.08900000000001
  Fragment main chain atoms: [2, 1, 4]
  Fragment all atoms: [2, 16, 6, 1, 14, 15, 4, 19, 7, 21]
  

• C₅H₉O₃
  Fragment probability: 0.75
  Fragment mass: 87.0969
  Fragment main chain atoms: [3, 5, 4]
  Fragment all atoms: [3, 17, 18, 12, 5, 20, 8, 22, 4, 19, 1, 14, 15, 2, 16, 7, 21]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 73.0704
  Fragment main chain atoms: [3, 5]
  Fragment all atoms: [3, 17, 18, 12, 5, 20, 8, 22]
  

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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