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

Submission ID: M6R
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.75

List of identified carbohydrate fragments:

• C₆H₁₂N₁O₅
  Fragment probability: 0.85
  Fragment mass: 180.17850000000007
  Fragment main chain atoms: [1, 3, 5, 6, 4, 2]
  Fragment all atoms: [1, 17, 18, 8, 27, 3, 21, 7, 5, 23, 10, 29, 6, 24, 11, 30, 4, 22, 9, 28, 2, 19, 20, 15]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 103.11940000000001
  Fragment main chain atoms: [1, 3, 5]
  Fragment all atoms: [1, 17, 18, 8, 27, 3, 21, 7, 5, 23, 10, 29]
  

• C₆H₁₂N₁O₄
  Fragment probability: 0.77
  Fragment mass: 133.14530000000002
  Fragment main chain atoms: [1, 3, 5, 6]
  Fragment all atoms: [1, 17, 18, 8, 27, 3, 21, 7, 5, 23, 10, 29, 6, 24, 4, 22, 2, 19, 20, 9, 28, 11, 30]
  

• C₆H₁₁N₁O₄
  Fragment probability: 0.73
  Fragment mass: 132.13740000000004
  Fragment main chain atoms: [2, 4, 6, 5]
  Fragment all atoms: [2, 19, 20, 15, 4, 22, 9, 28, 6, 24, 11, 30, 5, 23, 3, 21, 1, 17, 18, 7, 10, 29]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [2, 4, 6]
  Fragment all atoms: [2, 19, 20, 15, 4, 22, 9, 28, 6, 24, 11, 30]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 85.1042
  Fragment main chain atoms: [5, 6]
  Fragment all atoms: [5, 23, 3, 21, 1, 17, 18, 7, 10, 29, 6, 24, 4, 22, 2, 19, 20, 9, 28, 11, 30]
  

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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