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

Submission ID: 7DH
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.75
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₅H₆O₄
  Fragment probability: 0.70
  Fragment mass: 130.0985
  Fragment main chain atoms: [3, 1, 2, 4, 5]
  Fragment all atoms: [3, 12, 13, 6, 14, 1, 10, 2, 11, 4, 7, 5, 8, 9, 15]
  

• C₂H₄O₁
  Fragment probability: 0.75
  Fragment mass: 57.071
  Fragment main chain atoms: [3, 1]
  Fragment all atoms: [3, 12, 13, 6, 14, 1, 10]
  

• C₄H₅O₂
  Fragment probability: 0.56
  Fragment mass: 114.09909999999999
  Fragment main chain atoms: [3, 1, 2, 4]
  Fragment all atoms: [3, 12, 13, 6, 14, 1, 10, 2, 11, 4, 7]
  

• C₅H₅O₃
  Fragment probability: 0.55
  Fragment mass: 99.06470000000002
  Fragment main chain atoms: [5, 4, 2]
  Fragment all atoms: [5, 8, 9, 15, 4, 7, 2, 11, 1, 10, 3, 12, 13]
  

• C₄H₃O₃
  Fragment probability: 0.56
  Fragment mass: 70.04670000000002
  Fragment main chain atoms: [5, 4]
  Fragment all atoms: [5, 8, 9, 15, 4, 2, 11, 1, 10, 7]
  

• C₄H₄O₁
  Fragment probability: 0.38
  Fragment mass: 83.0653
  Fragment main chain atoms: [2, 4]
  Fragment all atoms: [2, 11, 1, 10, 3, 12, 13, 4, 7]
  

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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