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

Submission ID: FPQ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.85
• Compound probability: 0.85

List of identified carbohydrate fragments:

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 55.0552
  Fragment main chain atoms: [12, 11]
  Fragment all atoms: [12, 50, 51, 24, 11, 49]
  

• C₃H₄O₄
  Fragment probability: 0.85
  Fragment mass: 104.06129999999999
  Fragment main chain atoms: [13, 17, 18]
  Fragment all atoms: [13, 52, 53, 25, 17, 54, 24, 18, 19, 20, 55]
  

• C₅H₇O₄
  Fragment probability: 0.75
  Fragment mass: 143.1171
  Fragment main chain atoms: [13, 17, 24, 12, 11]
  Fragment all atoms: [13, 52, 53, 25, 17, 54, 18, 19, 20, 55, 24, 12, 50, 51, 11, 49]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 14]
  Fragment all atoms: [1, 27, 28, 29, 14]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 14]
  Fragment all atoms: [2, 30, 31, 32, 14]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 15]
  Fragment all atoms: [3, 33, 34, 35, 15]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [4, 16]
  Fragment all atoms: [4, 36, 37, 38, 16]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 69.1246
  Fragment main chain atoms: [7, 14]
  Fragment all atoms: [7, 43, 5, 39, 40, 8, 44, 45, 14]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [9, 15]
  Fragment all atoms: [9, 46, 6, 41, 42, 10, 47, 48, 15]
  

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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