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

Submission ID: TI8
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.47

List of identified carbohydrate fragments:

• C₆H₁₀N₁O₃
  Fragment probability: 1.00
  Fragment mass: 130.1216
  Fragment main chain atoms: [17, 18, 21, 34, 14]
  Fragment all atoms: [17, 52, 31, 58, 18, 53, 32, 59, 21, 54, 29, 34, 14, 51, 4, 40, 41, 3, 38, 39]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 69.08170000000001
  Fragment main chain atoms: [9, 33, 15]
  Fragment all atoms: [9, 46, 47, 3, 38, 39, 4, 40, 41, 33, 15, 30]
  

• C₆H₉O₂
  Fragment probability: 0.54
  Fragment mass: 99.1076
  Fragment main chain atoms: [9, 33, 15, 2]
  Fragment all atoms: [9, 46, 47, 3, 38, 39, 4, 40, 41, 33, 15, 30, 2, 37, 1, 35, 36]
  

• C₃H₃O₂
  Fragment probability: 0.58
  Fragment mass: 71.05460000000001
  Fragment main chain atoms: [15, 2, 1]
  Fragment all atoms: [15, 30, 33, 2, 37, 1, 35, 36]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 71.0546
  Fragment main chain atoms: [1, 2]
  Fragment all atoms: [1, 35, 36, 2, 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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