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

Submission ID: 7LP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.46

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [33, 32, 31, 27, 46, 34, 95, 44, 104, 43, 94, 103, 93, 42, 102]
  Fragment all atoms: [33, 32, 31, 27, 91, 22, 85, 86, 37, 99, 46, 34, 96, 45, 95, 44, 104, 43, 94, 103, 93, 42, 102]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [23, 25, 30, 26]
  Fragment all atoms: [23, 87, 88, 45, 25, 89, 36, 30, 92, 41, 101, 26, 90, 18, 77, 78, 14, 71, 72, 38, 100]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 101.10360000000001
  Fragment main chain atoms: [23, 25, 30]
  Fragment all atoms: [23, 87, 88, 45, 25, 89, 36, 30, 92, 41, 101]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 68.0969
  Fragment main chain atoms: [26, 30]
  Fragment all atoms: [26, 90, 18, 77, 78, 14, 71, 72, 38, 100, 30, 92, 25, 89, 23, 87, 88, 36, 41, 101]
  

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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