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

Submission ID: DX5
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:

• C₅H₁₁O₅
  Fragment probability: 0.99
  Fragment mass: 151.13740000000004
  Fragment main chain atoms: [1, 3, 5, 4, 2]
  Fragment all atoms: [1, 15, 16, 6, 22, 3, 19, 7, 23, 5, 21, 9, 25, 4, 20, 8, 24, 2, 17, 18, 13]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [1, 3]
  Fragment all atoms: [1, 15, 16, 6, 22, 3, 19, 7, 23]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [1, 3, 5]
  Fragment all atoms: [1, 15, 16, 6, 22, 3, 19, 7, 23, 5, 21, 9, 25]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 73.0704
  Fragment main chain atoms: [2, 4]
  Fragment all atoms: [2, 17, 18, 13, 4, 20, 8, 24]
  

• C₅H₁₀O₄
  Fragment probability: 0.90
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [2, 4, 5]
  Fragment all atoms: [2, 17, 18, 13, 4, 20, 8, 24, 5, 21, 3, 19, 1, 15, 16, 7, 23, 9, 25]
  

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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