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

Submission ID: NDE
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [18, 16, 12, 49, 23]
  Fragment all atoms: [18, 71, 36, 82, 16, 69, 34, 80, 12, 66, 5, 60, 61, 47, 49, 23, 73, 30]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [17, 19, 24, 50, 13]
  Fragment all atoms: [17, 70, 35, 81, 19, 72, 37, 83, 24, 74, 31, 50, 13, 67, 6, 62, 63, 48]
  

• C₂H₂O₂
  Fragment probability: 0.95
  Fragment mass: 72.0625
  Fragment main chain atoms: [4, 11]
  Fragment all atoms: [4, 58, 59, 46, 11, 32]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 261.0403
  Fragment main chain atoms: [5, 47, 53, 51, 54, 48, 6]
  Fragment all atoms: [5, 60, 61, 47, 53, 51, 54, 48, 6, 62, 63]
  

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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