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

Submission ID: 1GZ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [47, 24, 18, 19, 14]
  Fragment all atoms: [47, 24, 84, 32, 18, 81, 35, 89, 19, 82, 48, 14, 80, 10, 74, 75, 45]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [10, 45, 51, 49, 52, 46, 11]
  Fragment all atoms: [10, 74, 75, 45, 51, 49, 52, 46, 11, 76, 77, 25, 1, 20, 2, 55, 56, 57, 83, 58, 59, 60]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [11, 25, 1]
  Fragment all atoms: [11, 76, 77, 46, 25, 20, 2, 83, 23, 36, 90, 58, 59, 60, 1, 55, 56, 57]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [11, 25, 20, 23]
  Fragment all atoms: [11, 76, 77, 46, 25, 1, 2, 55, 56, 57, 58, 59, 60, 20, 83, 36, 90, 23, 37, 28]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [11, 25]
  Fragment all atoms: [11, 76, 77, 46, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [1, 25]
  Fragment all atoms: [1, 55, 56, 57, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 25]
  Fragment all atoms: [2, 58, 59, 60, 25]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [23, 20, 25]
  Fragment all atoms: [23, 37, 28, 20, 83, 36, 90, 25]
  

• C₃H₂O₁
  Fragment probability: 0.33
  Fragment mass: 54.0473
  Fragment main chain atoms: [5, 16]
  Fragment all atoms: [5, 66, 8, 71, 16, 34]
  

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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