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

Submission ID: 2HD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₉H₁₇O₃
  Fragment probability: 0.64
  Fragment mass: 145.17579999999998
  Fragment main chain atoms: [14, 21, 17, 19, 22, 15]
  Fragment all atoms: [14, 54, 55, 8, 42, 43, 5, 36, 37, 21, 17, 60, 61, 19, 64, 18, 62, 63, 23, 22, 15, 56, 57, 9, 44, 45, 6, 38, 39]
  

• C₄H₈O₁
  Fragment probability: 0.62
  Fragment mass: 87.09689999999999
  Fragment main chain atoms: [14, 21, 17]
  Fragment all atoms: [14, 54, 55, 8, 42, 43, 5, 36, 37, 21, 17, 60, 61]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 117.12279999999998
  Fragment main chain atoms: [14, 21, 17, 19, 18]
  Fragment all atoms: [14, 54, 55, 8, 42, 43, 5, 36, 37, 21, 17, 60, 61, 19, 64, 22, 18, 62, 63, 23]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 117.12279999999998
  Fragment main chain atoms: [15, 22, 19, 17]
  Fragment all atoms: [15, 56, 57, 9, 44, 45, 6, 38, 39, 22, 19, 64, 18, 62, 63, 23, 17, 60, 61, 21]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [17, 19, 18]
  Fragment all atoms: [17, 60, 61, 21, 19, 64, 22, 18, 62, 63, 23]
  

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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