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

Submission ID: R52
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.71

List of identified carbohydrate fragments:

• C₅H₉O₅
  Fragment probability: 0.99
  Fragment mass: 149.12160000000003
  Fragment main chain atoms: [1, 3, 5, 4, 2]
  Fragment all atoms: [1, 15, 6, 3, 18, 7, 21, 5, 20, 9, 23, 4, 19, 8, 22, 2, 16, 17, 13]
  

• C₂H₃O₂
  Fragment probability: 0.97
  Fragment mass: 72.0625
  Fragment main chain atoms: [1, 3]
  Fragment all atoms: [1, 15, 6, 3, 18, 7, 21]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 102.08840000000001
  Fragment main chain atoms: [1, 3, 5]
  Fragment all atoms: [1, 15, 6, 3, 18, 7, 21, 5, 20, 9, 23]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 73.0704
  Fragment main chain atoms: [2, 4]
  Fragment all atoms: [2, 16, 17, 13, 4, 19, 8, 22]
  

• C₅H₉O₄
  Fragment probability: 0.85
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [2, 4, 5]
  Fragment all atoms: [2, 16, 17, 13, 4, 19, 8, 22, 5, 20, 3, 18, 1, 15, 7, 21, 9, 23]
  

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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