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

Submission ID: 94X
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.93
• Compound probability: 0.62

List of identified carbohydrate fragments:

• C₇H₈O₁
  Fragment probability: 0.36
  Fragment mass: 69.0817
  Fragment main chain atoms: [6, 11, 14]
  Fragment all atoms: [6, 24, 8, 1, 12, 17, 18, 19, 11, 27, 7, 25, 26, 9, 14, 28]
  

• C₅H₆O₂
  Fragment probability: 0.50
  Fragment mass: 85.08110000000002
  Fragment main chain atoms: [12, 8, 1]
  Fragment all atoms: [12, 15, 16, 29, 8, 6, 24, 11, 27, 1, 17, 18, 19]
  

• C₆H₉O₃
  Fragment probability: 0.62
  Fragment mass: 115.10700000000003
  Fragment main chain atoms: [12, 8, 6]
  Fragment all atoms: [12, 15, 16, 29, 8, 1, 17, 18, 19, 6, 24, 11, 27, 7, 25, 26, 14, 28]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 85.08110000000002
  Fragment main chain atoms: [12, 8]
  Fragment all atoms: [12, 15, 16, 29, 8]
  

• C₄H₅O₁
  Fragment probability: 0.44
  Fragment mass: 115.107
  Fragment main chain atoms: [6, 8]
  Fragment all atoms: [6, 24, 11, 27, 7, 25, 26, 14, 28, 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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