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

Submission ID: 2WD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.74

List of identified carbohydrate fragments:

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [10, 12, 11]
  Fragment all atoms: [10, 40, 41, 15, 47, 12, 44, 19, 11, 42, 43, 18]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 117.1228
  Fragment main chain atoms: [10, 12, 11, 18, 13]
  Fragment all atoms: [10, 40, 41, 15, 47, 12, 44, 19, 11, 42, 43, 18, 13, 45, 9, 38, 39, 7, 34, 35, 16, 48]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 117.1228
  Fragment main chain atoms: [10, 12, 19, 14]
  Fragment all atoms: [10, 40, 41, 15, 47, 12, 44, 11, 42, 43, 18, 19, 14, 46, 8, 36, 37, 6, 32, 33, 17, 49]
  

• C₄H₈O₂
  Fragment probability: 0.75
  Fragment mass: 86.089
  Fragment main chain atoms: [11, 18, 13]
  Fragment all atoms: [11, 42, 43, 18, 13, 45, 9, 38, 39, 7, 34, 35, 16, 48]
  

• C₉H₁₈O₅
  Fragment probability: 0.78
  Fragment mass: 144.16790000000003
  Fragment main chain atoms: [13, 18, 11, 12, 19, 14]
  Fragment all atoms: [13, 45, 9, 38, 39, 7, 34, 35, 16, 48, 18, 11, 42, 43, 12, 44, 10, 40, 41, 15, 47, 19, 14, 46, 8, 36, 37, 6, 32, 33, 17, 49]
  

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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