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

Submission ID: 5DP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.71

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [23, 21, 20, 15, 43, 27, 38, 79, 90, 36, 77, 88, 35, 76, 87]
  Fragment all atoms: [23, 21, 20, 15, 74, 13, 70, 71, 30, 85, 43, 27, 83, 45, 38, 79, 90, 36, 77, 88, 35, 76, 87]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [24, 22, 25, 16, 44, 26, 39, 80, 91, 37, 78, 89]
  Fragment all atoms: [24, 22, 25, 81, 45, 16, 75, 14, 72, 73, 31, 86, 44, 26, 82, 42, 39, 80, 91, 37, 78, 89]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [8, 40, 9]
  Fragment all atoms: [8, 60, 61, 6, 56, 57, 28, 40, 9, 62, 63, 10, 64, 65, 41]
  

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 147.1718
  Fragment main chain atoms: [8, 40, 9, 10, 41, 11]
  Fragment all atoms: [8, 60, 61, 6, 56, 57, 28, 40, 9, 62, 63, 10, 64, 65, 41, 11, 66, 67, 12, 68, 69, 42]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [9, 10, 41, 11]
  Fragment all atoms: [9, 62, 63, 40, 10, 64, 65, 41, 11, 66, 67, 12, 68, 69, 42]
  

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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