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

Submission ID: 7BS
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.53

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [32, 33, 31, 29, 43, 34, 90, 38, 95, 89, 37, 94]
  Fragment all atoms: [32, 33, 91, 40, 31, 29, 88, 22, 82, 83, 35, 93, 43, 34, 92, 42, 90, 38, 95, 89, 37, 94]
  

• C₇H₁₀O₁
  Fragment probability: 0.43
  Fragment mass: 112.08329999999998
  Fragment main chain atoms: [20, 26, 41]
  Fragment all atoms: [20, 79, 24, 3, 14, 50, 51, 52, 69, 70, 26, 85, 16, 73, 74, 12, 67, 41]
  

• C₂H₄
  Fragment probability: 0.50
  Fragment mass: 41.0716
  Fragment main chain atoms: [1, 7]
  Fragment all atoms: [1, 44, 45, 46, 7, 62]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 24]
  Fragment all atoms: [3, 50, 51, 52, 24]
  

• C₅H₇
  Fragment probability: 0.35
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [7, 8]
  Fragment all atoms: [7, 62, 1, 44, 45, 46, 8, 63, 14, 69, 70, 24]
  

• C₄H₄O₁
  Fragment probability: 0.38
  Fragment mass: 83.1082
  Fragment main chain atoms: [20, 24]
  Fragment all atoms: [20, 79, 26, 85, 16, 73, 74, 41, 24]
  

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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