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

Submission ID: 7MD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.69

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [12, 13, 17, 34, 9]
  Fragment all atoms: [12, 50, 28, 61, 13, 51, 29, 62, 17, 52, 25, 34, 9, 49, 5, 44, 45, 33]
  

• C₄H₈O₂
  Fragment probability: 0.75
  Fragment mass: 150.0695
  Fragment main chain atoms: [3, 32, 35, 33, 5]
  Fragment all atoms: [3, 40, 41, 1, 36, 37, 2, 38, 39, 32, 35, 33, 5, 44, 45]
  

• C₇H₁₀N₂O₄
  Fragment probability: 0.56
  Fragment mass: 238.13470000000007
  Fragment main chain atoms: [3, 32, 35, 24, 16, 8, 4, 10]
  Fragment all atoms: [3, 40, 41, 1, 36, 37, 2, 38, 39, 32, 35, 24, 16, 30, 8, 48, 19, 4, 42, 43, 10, 26, 27, 60]
  

• C₅H₆N₂O₄
  Fragment probability: 0.58
  Fragment mass: 253.1262000000001
  Fragment main chain atoms: [5, 33, 35, 24, 16, 8, 4, 10]
  Fragment all atoms: [5, 44, 45, 33, 35, 24, 16, 30, 8, 48, 19, 4, 42, 43, 10, 26, 27, 60]
  

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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