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

Submission ID: 9BO
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.55
• Compound probability: 0.48

List of identified carbohydrate fragments:

• C₆H₁₀O₁
  Fragment probability: 0.50
  Fragment mass: 128.1256
  Fragment main chain atoms: [13, 15, 27]
  Fragment all atoms: [13, 2, 8, 31, 32, 33, 47, 6, 43, 44, 15, 52, 4, 37, 38, 39, 27]
  

• C₇H₁₁O₂
  Fragment probability: 0.54
  Fragment mass: 83.10820000000001
  Fragment main chain atoms: [16, 27, 15, 4]
  Fragment all atoms: [16, 5, 40, 41, 42, 24, 27, 15, 52, 13, 2, 8, 31, 32, 33, 47, 4, 37, 38, 39]
  

• C₅H₇O₂
  Fragment probability: 0.55
  Fragment mass: 111.16120000000002
  Fragment main chain atoms: [16, 27, 15, 13]
  Fragment all atoms: [16, 5, 40, 41, 42, 24, 27, 15, 52, 4, 37, 38, 39, 13]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [1, 12]
  Fragment all atoms: [1, 28, 29, 30, 12]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 83.1082
  Fragment main chain atoms: [8, 13]
  Fragment all atoms: [8, 47, 6, 43, 44, 7, 45, 46, 13]
  

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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