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

Submission ID: G9Z
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 0.60

List of identified carbohydrate fragments:

• C₆H₁₃N₁O₅
  Fragment probability: 0.81
  Fragment mass: 162.16330000000002
  Fragment main chain atoms: [4, 7, 10, 9, 6]
  Fragment all atoms: [4, 25, 26, 13, 32, 7, 29, 15, 34, 10, 31, 18, 36, 9, 30, 17, 35, 6, 28, 3, 23, 24, 12, 14, 33]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [4, 7]
  Fragment all atoms: [4, 25, 26, 13, 32, 7, 29, 15, 34]
  

• C₆H₁₃O₅
  Fragment probability: 0.88
  Fragment mass: 134.13010000000003
  Fragment main chain atoms: [4, 7, 10, 9]
  Fragment all atoms: [4, 25, 26, 13, 32, 7, 29, 15, 34, 10, 31, 18, 36, 9, 30, 6, 28, 3, 23, 24, 14, 33, 17, 35]
  

• C₅H₁₀O₄
  Fragment probability: 0.90
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [4, 7, 10]
  Fragment all atoms: [4, 25, 26, 13, 32, 7, 29, 15, 34, 10, 31, 9, 30, 6, 28, 17, 35, 18, 36]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 84.0963
  Fragment main chain atoms: [6, 9]
  Fragment all atoms: [6, 28, 3, 23, 24, 12, 14, 33, 9, 30, 17, 35]
  

• C₄H₈N₁O₃
  Fragment probability: 0.78
  Fragment mass: 114.12220000000002
  Fragment main chain atoms: [6, 9, 10]
  Fragment all atoms: [6, 28, 3, 23, 24, 12, 14, 33, 9, 30, 17, 35, 10, 31, 18, 36]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 86.08900000000001
  Fragment main chain atoms: [9, 10]
  Fragment all atoms: [9, 30, 6, 28, 3, 23, 24, 14, 33, 17, 35, 10, 31, 18, 36]
  

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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