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

Submission ID: 57M
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:

• C₆H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [24, 25, 31, 63, 28]
  Fragment all atoms: [24, 102, 51, 121, 25, 103, 52, 122, 31, 107, 48, 63, 28, 106, 27, 105, 22, 100, 64]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 148.13680000000002
  Fragment main chain atoms: [26, 23, 18, 62, 34]
  Fragment all atoms: [26, 104, 53, 123, 23, 101, 50, 120, 18, 97, 13, 91, 92, 38, 62, 34, 108, 64]
  

• C₅H₉N₁O₂
  Fragment probability: 0.59
  Fragment mass: 116.13800000000002
  Fragment main chain atoms: [32, 20, 15, 3]
  Fragment all atoms: [32, 56, 57, 124, 20, 98, 46, 15, 94, 4, 74, 75, 76, 3, 71, 72, 73]
  

• C₃H₃N₁O₃
  Fragment probability: 0.81
  Fragment mass: 115.08720000000001
  Fragment main chain atoms: [33, 22, 27]
  Fragment all atoms: [33, 58, 59, 125, 22, 100, 40, 27, 105, 64]
  

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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