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

Submission ID: 1HT
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.43

List of identified carbohydrate fragments:

• C₁₀H₉O₅
  Fragment probability: 1.00
  Fragment mass: 137.11260000000001
  Fragment main chain atoms: [33, 49, 35, 37, 38]
  Fragment all atoms: [33, 106, 29, 23, 30, 103, 49, 35, 44, 37, 9, 76, 77, 78, 45, 107, 38, 25, 102, 21, 100, 101, 46, 51]
  

• C₅H₇O₂
  Fragment probability: 0.55
  Fragment mass: 84.07320000000001
  Fragment main chain atoms: [34, 22, 5]
  Fragment all atoms: [34, 48, 43, 22, 13, 85, 4, 61, 62, 63, 5, 64, 65, 66]
  

• C₂O₂
  Fragment probability: 0.90
  Fragment mass: 84.07320000000001
  Fragment main chain atoms: [34, 22]
  Fragment all atoms: [34, 48, 43, 22]
  

• C₂H₄
  Fragment probability: 0.50
  Fragment mass: 40.0637
  Fragment main chain atoms: [4, 13]
  Fragment all atoms: [4, 61, 62, 63, 13, 85]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 84.07319999999999
  Fragment main chain atoms: [5, 22]
  Fragment all atoms: [5, 64, 65, 66, 22]
  

• C₃H₄
  Fragment probability: 0.33
  Fragment mass: 99.10759999999999
  Fragment main chain atoms: [13, 22]
  Fragment all atoms: [13, 85, 4, 61, 62, 63, 22]
  

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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