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

Submission ID: H4P
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.57

List of identified carbohydrate fragments:

• C₆H₁₂N₁O₅
  Fragment probability: 0.85
  Fragment mass: 162.16330000000002
  Fragment main chain atoms: [2, 5, 7, 6, 4]
  Fragment all atoms: [2, 24, 25, 19, 5, 29, 10, 34, 7, 31, 12, 36, 6, 30, 11, 35, 4, 28, 1, 22, 23, 8, 9, 33]
  

• C₆H₁₂O₅
  Fragment probability: 0.92
  Fragment mass: 133.12220000000002
  Fragment main chain atoms: [2, 5, 7, 6]
  Fragment all atoms: [2, 24, 25, 19, 5, 29, 10, 34, 7, 31, 12, 36, 6, 30, 4, 28, 1, 22, 23, 9, 33, 11, 35]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [2, 5, 7]
  Fragment all atoms: [2, 24, 25, 19, 5, 29, 10, 34, 7, 31, 12, 36]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 85.1042
  Fragment main chain atoms: [4, 6]
  Fragment all atoms: [4, 28, 1, 22, 23, 8, 9, 33, 6, 30, 11, 35]
  

• C₆H₁₂N₁O₄
  Fragment probability: 0.77
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [4, 6, 7]
  Fragment all atoms: [4, 28, 1, 22, 23, 8, 9, 33, 6, 30, 11, 35, 7, 31, 5, 29, 2, 24, 25, 10, 34, 12, 36]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 86.08900000000001
  Fragment main chain atoms: [6, 7]
  Fragment all atoms: [6, 30, 4, 28, 1, 22, 23, 9, 33, 11, 35, 7, 31, 5, 29, 2, 24, 25, 10, 34, 12, 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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