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

Submission ID: T8X
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.42

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [52, 50, 48, 45, 67, 55, 166, 62, 176, 164, 60, 174]
  Fragment all atoms: [52, 168, 72, 50, 48, 45, 162, 39, 155, 156, 57, 172, 67, 55, 170, 71, 166, 62, 176, 164, 60, 174]
  

• C₆H₉O₆
  Fragment probability: 1.00
  Fragment mass: 177.13170000000002
  Fragment main chain atoms: [49, 46, 68, 56, 53, 51, 165, 61, 175]
  Fragment all atoms: [49, 46, 163, 40, 157, 158, 58, 173, 68, 56, 171, 71, 53, 169, 69, 51, 167, 70, 165, 61, 175]
  

• C₅H₅O₂
  Fragment probability: 0.45
  Fragment mass: 84.07320000000001
  Fragment main chain atoms: [54, 44, 6]
  Fragment all atoms: [54, 70, 63, 44, 38, 154, 43, 161, 6, 89, 90, 91]
  

• C₇H₁₀O₂
  Fragment probability: 0.50
  Fragment mass: 97.09180000000002
  Fragment main chain atoms: [54, 44, 38]
  Fragment all atoms: [54, 70, 63, 44, 6, 89, 90, 91, 38, 154, 43, 161, 37, 5, 152, 153, 86, 87, 88]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 84.07319999999999
  Fragment main chain atoms: [6, 44]
  Fragment all atoms: [6, 89, 90, 91, 44]
  

• C₅H₇
  Fragment probability: 0.35
  Fragment mass: 97.09179999999998
  Fragment main chain atoms: [38, 44]
  Fragment all atoms: [38, 154, 43, 161, 37, 5, 152, 153, 86, 87, 88, 44]
  

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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