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

Submission ID: 3LR
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.99
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₁₂O₅
  Fragment probability: 0.92
  Fragment mass: 164.15600000000003
  Fragment main chain atoms: [6, 5, 2, 4, 3, 1]
  Fragment all atoms: [6, 10, 11, 23, 5, 19, 9, 22, 2, 15, 16, 4, 18, 8, 21, 3, 17, 7, 20, 1, 12, 13, 14]
  

• C₄H₇O₄
  Fragment probability: 0.99
  Fragment mass: 132.11430000000001
  Fragment main chain atoms: [6, 5, 2, 4]
  Fragment all atoms: [6, 10, 11, 23, 5, 19, 9, 22, 2, 15, 16, 4, 18, 8, 21]
  

• C₂H₅O₁
  Fragment probability: 0.62
  Fragment mass: 58.0789
  Fragment main chain atoms: [1, 3]
  Fragment all atoms: [1, 12, 13, 14, 3, 17, 7, 20]
  

• C₅H₁₀O₂
  Fragment probability: 0.70
  Fragment mass: 72.10539999999999
  Fragment main chain atoms: [1, 3, 4]
  Fragment all atoms: [1, 12, 13, 14, 3, 17, 7, 20, 4, 18, 2, 15, 16, 5, 19, 8, 21]
  

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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