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

Submission ID: BPB
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.62
• Compound probability: 0.32

List of identified carbohydrate fragments:

• C₆H₇O₂
  Fragment probability: 0.46
  Fragment mass: 69.0817
  Fragment main chain atoms: [26, 65, 47]
  Fragment all atoms: [26, 126, 127, 25, 125, 33, 65, 47, 24, 123, 124, 23, 121, 122, 61]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 55.0552
  Fragment main chain atoms: [26, 25]
  Fragment all atoms: [26, 126, 127, 65, 25, 125]
  

• C₃H₃O₁
  Fragment probability: 0.42
  Fragment mass: 84.1161
  Fragment main chain atoms: [26, 25, 33]
  Fragment all atoms: [26, 126, 127, 65, 25, 125, 33]
  

• C₅H₇O₂
  Fragment probability: 0.55
  Fragment mass: 81.09240000000001
  Fragment main chain atoms: [47, 65, 26, 25]
  Fragment all atoms: [47, 24, 123, 124, 23, 121, 122, 61, 65, 26, 126, 127, 25, 125]
  

• C₅H₄O₂
  Fragment probability: 0.40
  Fragment mass: 56.0631
  Fragment main chain atoms: [55, 64, 12]
  Fragment all atoms: [55, 51, 137, 50, 54, 63, 64, 12, 99, 100, 101]
  

• C₂H₄
  Fragment probability: 0.50
  Fragment mass: 40.0637
  Fragment main chain atoms: [1, 13]
  Fragment all atoms: [1, 66, 67, 68, 13, 102]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [6, 33]
  Fragment all atoms: [6, 81, 82, 83, 33]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 39.0558
  Fragment main chain atoms: [11, 38]
  Fragment all atoms: [11, 96, 97, 98, 38, 60]
  

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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