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

Submission ID: ETB
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.63

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [14, 13, 19, 41, 10]
  Fragment all atoms: [14, 68, 42, 13, 67, 29, 75, 19, 70, 27, 41, 10, 66, 6, 60, 61, 39]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [6, 39, 45, 43, 46, 40, 7]
  Fragment all atoms: [6, 60, 61, 39, 45, 43, 46, 40, 7, 62, 63, 20, 15, 1, 2, 69, 47, 48, 49, 50, 51, 52]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [7, 20, 1]
  Fragment all atoms: [7, 62, 63, 40, 20, 15, 2, 69, 18, 30, 76, 50, 51, 52, 1, 47, 48, 49]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [7, 20, 15, 18]
  Fragment all atoms: [7, 62, 63, 40, 20, 1, 2, 47, 48, 49, 50, 51, 52, 15, 69, 30, 76, 18, 31, 23]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [7, 20]
  Fragment all atoms: [7, 62, 63, 40, 20]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [1, 20]
  Fragment all atoms: [1, 47, 48, 49, 20]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [2, 20]
  Fragment all atoms: [2, 50, 51, 52, 20]
  

• C₅H₇N₂O₂
  Fragment probability: 0.46
  Fragment mass: 143.16330000000002
  Fragment main chain atoms: [3, 22, 11, 4, 5, 23, 18]
  Fragment all atoms: [3, 53, 54, 55, 22, 11, 28, 4, 56, 57, 5, 58, 59, 23, 18, 31]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [18, 15, 20]
  Fragment all atoms: [18, 31, 23, 15, 69, 30, 76, 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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