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

Submission ID: LX8
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.67
• Compound probability: 0.62

List of identified carbohydrate fragments:

• C₇H₁₂O₃
  Fragment probability: 0.64
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [12, 26, 21, 5]
  Fragment all atoms: [12, 2, 29, 30, 31, 22, 26, 21, 6, 18, 41, 42, 43, 50, 10, 47, 48, 24, 5, 38, 39, 40]
  

• C₅H₉O₂
  Fragment probability: 0.65
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [12, 26, 21]
  Fragment all atoms: [12, 2, 29, 30, 31, 22, 26, 21, 5, 6, 38, 39, 40, 41, 42, 43]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 67.1088
  Fragment main chain atoms: [3, 20]
  Fragment all atoms: [3, 32, 33, 34, 20]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 67.1088
  Fragment main chain atoms: [4, 20]
  Fragment all atoms: [4, 35, 36, 37, 20]
  

• C₅H₉O₂
  Fragment probability: 0.65
  Fragment mass: 71.09750000000001
  Fragment main chain atoms: [5, 21, 6]
  Fragment all atoms: [5, 38, 39, 40, 21, 18, 50, 10, 47, 48, 24, 26, 6, 41, 42, 43]
  

• C₃H₆O₁
  Fragment probability: 0.67
  Fragment mass: 71.0975
  Fragment main chain atoms: [5, 21]
  Fragment all atoms: [5, 38, 39, 40, 21, 6, 41, 42, 43, 26]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 39.0558
  Fragment main chain atoms: [1, 7]
  Fragment all atoms: [1, 27, 28, 7, 44, 20, 3, 4, 15, 32, 33, 34, 35, 36, 37]
  

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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