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

Submission ID: 7BC
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.0698
  Fragment main chain atoms: [4, 3, 5]
  Fragment all atoms: [4, 16, 17, 10, 3, 14, 15, 5, 7, 8, 18]
  

• C₄H₄O₂
  Fragment probability: 0.50
  Fragment mass: 69.08170000000001
  Fragment main chain atoms: [4, 10, 6]
  Fragment all atoms: [4, 16, 17, 3, 14, 15, 5, 10, 6, 9]
  

• C₆H₇O₂
  Fragment probability: 0.46
  Fragment mass: 99.1076
  Fragment main chain atoms: [4, 10, 6, 2]
  Fragment all atoms: [4, 16, 17, 3, 14, 15, 5, 10, 6, 9, 2, 13, 1, 11, 12]
  

• C₄H₅O₄
  Fragment probability: 0.96
  Fragment mass: 114.09909999999999
  Fragment main chain atoms: [5, 3, 4, 10, 6]
  Fragment all atoms: [5, 7, 8, 18, 3, 14, 15, 4, 16, 17, 10, 6, 9]
  

• C₃H₃O₂
  Fragment probability: 0.58
  Fragment mass: 71.05460000000001
  Fragment main chain atoms: [6, 2, 1]
  Fragment all atoms: [6, 10, 9, 2, 13, 1, 11, 12]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 71.0546
  Fragment main chain atoms: [1, 2]
  Fragment all atoms: [1, 11, 12, 2, 13]
  

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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