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

Submission ID: LNQ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.62

List of identified carbohydrate fragments:

• C₁₀H₂₁O₃
  Fragment probability: 0.62
  Fragment mass: 160.2102
  Fragment main chain atoms: [5, 19, 7, 9, 21, 10, 8, 20, 6]
  Fragment all atoms: [5, 31, 32, 2, 25, 26, 1, 22, 23, 24, 19, 7, 35, 36, 9, 39, 40, 21, 10, 41, 42, 8, 37, 38, 20, 6, 33, 34, 3, 27, 28, 4, 29, 30]
  

• C₅H₁₁O₂
  Fragment probability: 0.65
  Fragment mass: 88.10479999999998
  Fragment main chain atoms: [5, 19, 7]
  Fragment all atoms: [5, 31, 32, 2, 25, 26, 1, 22, 23, 24, 19, 7, 35, 36, 9, 39, 40, 21]
  

• C₇H₁₅O₃
  Fragment probability: 0.68
  Fragment mass: 132.1572
  Fragment main chain atoms: [5, 19, 7, 9, 21, 10, 8]
  Fragment all atoms: [5, 31, 32, 2, 25, 26, 1, 22, 23, 24, 19, 7, 35, 36, 9, 39, 40, 21, 10, 41, 42, 8, 37, 38, 20]
  

• C₃H₇O₁
  Fragment probability: 0.58
  Fragment mass: 59.0868
  Fragment main chain atoms: [5, 2, 1]
  Fragment all atoms: [5, 31, 32, 19, 2, 25, 26, 1, 22, 23, 24]
  

• C₇H₁₄O₃
  Fragment probability: 0.71
  Fragment mass: 132.1572
  Fragment main chain atoms: [6, 20, 8, 10, 21, 9, 7]
  Fragment all atoms: [6, 33, 34, 3, 27, 28, 4, 29, 30, 20, 8, 37, 38, 10, 41, 42, 21, 9, 39, 40, 7, 35, 36, 19]
  

• C₅H₁₀O₂
  Fragment probability: 0.70
  Fragment mass: 88.10479999999998
  Fragment main chain atoms: [6, 20, 8]
  Fragment all atoms: [6, 33, 34, 3, 27, 28, 4, 29, 30, 20, 8, 37, 38, 10, 41, 42, 21]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [7, 9, 21, 10, 8]
  Fragment all atoms: [7, 35, 36, 19, 9, 39, 40, 21, 10, 41, 42, 8, 37, 38, 20]
  

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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