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

Submission ID: TRA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.90
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₃O₄
  Fragment probability: 0.46
  Fragment mass: 127.0748
  Fragment main chain atoms: [4, 1, 3, 6]
  Fragment all atoms: [4, 7, 8, 1, 13, 3, 2, 14, 15, 5, 6, 11, 12]
  

• C₅H₃O₂
  Fragment probability: 0.35
  Fragment mass: 69.03880000000001
  Fragment main chain atoms: [4, 1]
  Fragment all atoms: [4, 7, 8, 1, 13, 3, 2, 6, 14, 15]
  

• C₃H₁O₂
  Fragment probability: 0.42
  Fragment mass: 127.0748
  Fragment main chain atoms: [4, 1, 3]
  Fragment all atoms: [4, 7, 8, 1, 13, 3]
  

• C₆H₃O₄
  Fragment probability: 0.46
  Fragment mass: 127.0748
  Fragment main chain atoms: [5, 2, 3, 6]
  Fragment all atoms: [5, 9, 10, 2, 14, 15, 3, 1, 13, 4, 6, 11, 12]
  

• C₃H₂O₂
  Fragment probability: 0.50
  Fragment mass: 127.0748
  Fragment main chain atoms: [5, 2, 3]
  Fragment all atoms: [5, 9, 10, 2, 14, 15, 3]
  

• C₂O₂
  Fragment probability: 0.90
  Fragment mass: 83.06530000000001
  Fragment main chain atoms: [6, 3]
  Fragment all atoms: [6, 11, 12, 3]
  

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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