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

Submission ID: 2AW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.59
• Compound probability: 0.68

List of identified carbohydrate fragments:

• C₈H₁₂N₁O₄
  Fragment probability: 0.59
  Fragment mass: 187.1926
  Fragment main chain atoms: [8, 4, 7, 15, 12, 14, 9]
  Fragment all atoms: [8, 41, 16, 4, 33, 34, 7, 39, 40, 15, 12, 44, 13, 20, 21, 47, 14, 1, 26, 27, 28, 9, 42, 43, 24]
  

• C₈H₁₂N₁O₃
  Fragment probability: 0.53
  Fragment mass: 142.13230000000001
  Fragment main chain atoms: [8, 4, 7, 15, 12, 13]
  Fragment all atoms: [8, 41, 16, 4, 33, 34, 7, 39, 40, 15, 12, 44, 14, 1, 9, 26, 27, 28, 42, 43, 13, 20, 21, 47]
  

• C₇H₁₀O₂
  Fragment probability: 0.50
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [9, 24, 11]
  Fragment all atoms: [9, 42, 43, 14, 1, 12, 26, 27, 28, 44, 24, 11, 6, 37, 38, 3, 31, 32, 19]
  

• C₅H₇N₁O₃
  Fragment probability: 0.59
  Fragment mass: 130.1216
  Fragment main chain atoms: [9, 14, 12, 13]
  Fragment all atoms: [9, 42, 43, 24, 14, 1, 26, 27, 28, 12, 44, 15, 13, 20, 21, 47]
  

• C₈H₁₁N₁O₄
  Fragment probability: 0.56
  Fragment mass: 156.15880000000004
  Fragment main chain atoms: [11, 24, 9, 14, 12, 13]
  Fragment all atoms: [11, 6, 37, 38, 3, 31, 32, 19, 24, 9, 42, 43, 14, 1, 26, 27, 28, 12, 44, 15, 13, 20, 21, 47]
  

• C₅H₆O₂
  Fragment probability: 0.50
  Fragment mass: 111.14140000000002
  Fragment main chain atoms: [11, 24, 9, 14]
  Fragment all atoms: [11, 6, 37, 38, 3, 31, 32, 19, 24, 9, 42, 43, 14]
  

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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