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

Submission ID: CGK
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.63

List of identified carbohydrate fragments:

• C₇H₁₀O₄
  Fragment probability: 1.00
  Fragment mass: 146.16410000000002
  Fragment main chain atoms: [43, 18, 14, 39, 19]
  Fragment all atoms: [43, 18, 61, 38, 14, 59, 12, 57, 8, 55, 28, 66, 39, 19, 2, 46, 47, 1, 44, 45, 30, 68]
  

• C₅H₇O₄
  Fragment probability: 1.00
  Fragment mass: 131.1064
  Fragment main chain atoms: [12, 8, 38, 18, 14]
  Fragment all atoms: [12, 57, 28, 66, 8, 55, 4, 50, 51, 36, 38, 18, 61, 14, 59, 39]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [11, 13, 17, 37, 7]
  Fragment all atoms: [11, 56, 27, 65, 13, 58, 29, 67, 17, 60, 24, 37, 7, 54, 3, 48, 49, 35]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 262.0482
  Fragment main chain atoms: [3, 35, 41, 40, 42, 36, 4]
  Fragment all atoms: [3, 48, 49, 35, 41, 40, 42, 36, 4, 50, 51]
  

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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