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

Submission ID: ADJ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.61

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [21, 18, 13, 59, 28]
  Fragment all atoms: [21, 90, 46, 104, 18, 87, 43, 101, 13, 84, 6, 76, 77, 57, 59, 28, 93, 40]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [20, 23, 30, 61, 15]
  Fragment all atoms: [20, 89, 45, 103, 23, 92, 48, 106, 30, 95, 42, 61, 15, 86, 7, 78, 79, 58]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [19, 22, 29, 60, 14]
  Fragment all atoms: [19, 88, 44, 102, 22, 91, 47, 105, 29, 94, 41, 60, 14, 85, 5, 74, 75, 56]
  

• C₅H₇O₃
  Fragment probability: 0.65
  Fragment mass: 164.05309999999997
  Fragment main chain atoms: [5, 56, 64, 62, 31]
  Fragment all atoms: [5, 74, 75, 56, 64, 62, 31, 96, 12, 2, 4, 69, 72, 73, 49, 107]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 262.0482
  Fragment main chain atoms: [6, 57, 65, 63, 66, 58, 7]
  Fragment all atoms: [6, 76, 77, 57, 65, 63, 66, 58, 7, 78, 79]
  

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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