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

Submission ID: ATH
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.93
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₃O₅
  Fragment probability: 0.54
  Fragment mass: 143.0742
  Fragment main chain atoms: [2, 4, 9]
  Fragment all atoms: [2, 1, 5, 14, 3, 10, 11, 4, 15, 6, 12, 13, 9, 16]
  

• C₆H₃O₅
  Fragment probability: 0.54
  Fragment mass: 143.07420000000002
  Fragment main chain atoms: [3, 1, 2, 5]
  Fragment all atoms: [3, 7, 8, 1, 14, 2, 4, 15, 6, 9, 16, 5, 10, 11]
  

• C₆H₃O₇
  Fragment probability: 0.66
  Fragment mass: 187.08370000000002
  Fragment main chain atoms: [3, 1, 2, 4, 6]
  Fragment all atoms: [3, 7, 8, 1, 14, 2, 5, 10, 11, 4, 15, 9, 16, 6, 12, 13]
  

• C₅H₂O₂
  Fragment probability: 0.30
  Fragment mass: 69.03880000000001
  Fragment main chain atoms: [3, 1]
  Fragment all atoms: [3, 7, 8, 1, 14, 2, 4, 5, 15]
  

• C₃H₁O₂
  Fragment probability: 0.42
  Fragment mass: 126.0669
  Fragment main chain atoms: [3, 1, 2]
  Fragment all atoms: [3, 7, 8, 1, 14, 2]
  

• C₅H₃O₃
  Fragment probability: 0.45
  Fragment mass: 143.07420000000002
  Fragment main chain atoms: [5, 2, 1]
  Fragment all atoms: [5, 10, 11, 2, 4, 15, 6, 9, 16, 1, 14]
  

• C₂O₂
  Fragment probability: 0.90
  Fragment mass: 99.06470000000002
  Fragment main chain atoms: [5, 2]
  Fragment all atoms: [5, 10, 11, 2]
  

• C₅H₃O₅
  Fragment probability: 0.93
  Fragment mass: 187.08370000000002
  Fragment main chain atoms: [6, 4, 2, 1]
  Fragment all atoms: [6, 12, 13, 4, 15, 9, 16, 2, 5, 10, 11, 1, 14]
  

• C₃H₂O₃
  Fragment probability: 0.93
  Fragment mass: 143.07420000000002
  Fragment main chain atoms: [6, 4, 2]
  Fragment all atoms: [6, 12, 13, 4, 15, 9, 16, 2]
  

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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