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

Submission ID: KDP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.75

List of identified carbohydrate fragments:

• C₆H₉O₆
  Fragment probability: 0.97
  Fragment mass: 177.13170000000002
  Fragment main chain atoms: [2, 5, 3, 1, 4, 6]
  Fragment all atoms: [2, 19, 20, 15, 5, 22, 9, 24, 3, 21, 7, 23, 1, 17, 18, 4, 8, 6, 10, 11, 25]
  

• C₅H₈O₃
  Fragment probability: 0.70
  Fragment mass: 87.0969
  Fragment main chain atoms: [2, 5, 3]
  Fragment all atoms: [2, 19, 20, 15, 5, 22, 9, 24, 3, 21, 1, 17, 18, 4, 7, 23]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 73.0704
  Fragment main chain atoms: [2, 5]
  Fragment all atoms: [2, 19, 20, 15, 5, 22, 9, 24]
  

• C₅H₈O₄
  Fragment probability: 0.80
  Fragment mass: 161.13230000000004
  Fragment main chain atoms: [2, 5, 3, 1, 4]
  Fragment all atoms: [2, 19, 20, 15, 5, 22, 9, 24, 3, 21, 7, 23, 1, 17, 18, 4, 8]
  

• C₄H₅O₄
  Fragment probability: 0.96
  Fragment mass: 130.09850000000003
  Fragment main chain atoms: [6, 4, 1, 3]
  Fragment all atoms: [6, 10, 11, 25, 4, 8, 1, 17, 18, 3, 21, 7, 23]
  

• C₄H₄O₃
  Fragment probability: 0.62
  Fragment mass: 71.05460000000001
  Fragment main chain atoms: [6, 4]
  Fragment all atoms: [6, 10, 11, 25, 4, 1, 17, 18, 3, 21, 8]
  

• C₃H₄O₂
  Fragment probability: 0.67
  Fragment mass: 114.09909999999999
  Fragment main chain atoms: [3, 1, 4]
  Fragment all atoms: [3, 21, 7, 23, 1, 17, 18, 4, 8]
  

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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