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

Submission ID: IOT
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.66

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [12, 13, 16, 36, 9]
  Fragment all atoms: [12, 53, 29, 63, 13, 54, 30, 64, 16, 55, 27, 36, 9, 52, 5, 47, 48, 35]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 180.07559999999998
  Fragment main chain atoms: [5, 35, 38, 37, 10]
  Fragment all atoms: [5, 47, 48, 35, 38, 37, 10, 4, 45, 46, 23, 28]
  

• C₇H₁₀N₁O₅
  Fragment probability: 0.67
  Fragment mass: 268.13750000000005
  Fragment main chain atoms: [5, 35, 38, 37, 10, 4, 23, 8, 17]
  Fragment all atoms: [5, 47, 48, 35, 38, 37, 10, 28, 4, 45, 46, 23, 8, 51, 2, 41, 42, 1, 39, 40, 17, 31, 32, 65]
  

• C₆H₈N₁O₄
  Fragment probability: 0.62
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [10, 4, 23, 8, 17]
  Fragment all atoms: [10, 28, 37, 4, 45, 46, 23, 8, 51, 2, 41, 42, 1, 39, 40, 17, 31, 32, 65]
  

• C₆H₈N₂O₂
  Fragment probability: 0.43
  Fragment mass: 173.1925
  Fragment main chain atoms: [17, 8, 2, 1, 3, 22, 18]
  Fragment all atoms: [17, 31, 32, 65, 8, 51, 23, 2, 41, 42, 1, 39, 40, 3, 43, 44, 22, 18]
  

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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