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

Submission ID: VNR
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.35

List of identified carbohydrate fragments:

• C₃H₄O₁
  Fragment probability: 0.50
  Fragment mass: 83.10820000000001
  Fragment main chain atoms: [6, 5, 14]
  Fragment all atoms: [6, 59, 60, 41, 5, 57, 58, 14]
  

• C₅H₁₀N₁O₄
  Fragment probability: 0.82
  Fragment mass: 131.1295
  Fragment main chain atoms: [11, 18, 19, 17]
  Fragment all atoms: [11, 67, 68, 42, 18, 70, 29, 75, 19, 71, 30, 76, 17, 69, 10, 65, 66, 27, 28, 74]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 73.0704
  Fragment main chain atoms: [11, 18]
  Fragment all atoms: [11, 67, 68, 42, 18, 70, 29, 75]
  

• C₅H₁₀O₄
  Fragment probability: 0.90
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [11, 18, 19]
  Fragment all atoms: [11, 67, 68, 42, 18, 70, 29, 75, 19, 71, 17, 69, 10, 65, 66, 28, 74, 30, 76]
  

• C₂H₄
  Fragment probability: 0.50
  Fragment mass: 40.0637
  Fragment main chain atoms: [1, 4]
  Fragment all atoms: [1, 47, 48, 49, 4, 56]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 84.0963
  Fragment main chain atoms: [17, 19]
  Fragment all atoms: [17, 69, 10, 65, 66, 27, 28, 74, 19, 71, 30, 76]
  

• C₃H₄
  Fragment probability: 0.33
  Fragment mass: 68.1167
  Fragment main chain atoms: [4, 14]
  Fragment all atoms: [4, 56, 1, 47, 48, 49, 14]
  

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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