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

Submission ID: 18L
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.66

List of identified carbohydrate fragments:

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [18, 20, 19]
  Fragment all atoms: [18, 61, 62, 27, 20, 65, 22, 66, 19, 63, 64, 28]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 86.089
  Fragment main chain atoms: [18, 27, 21]
  Fragment all atoms: [18, 61, 62, 27, 21, 17, 59, 60, 16, 57, 58, 23]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [19, 20, 18, 27, 21]
  Fragment all atoms: [19, 63, 64, 28, 20, 65, 22, 66, 18, 61, 62, 27, 21, 17, 59, 60, 16, 57, 58, 23]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [6, 7]
  Fragment all atoms: [6, 41, 5, 39, 40, 4, 37, 38, 7, 42, 8, 43, 44, 9, 45]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [9, 10]
  Fragment all atoms: [9, 45, 8, 43, 44, 7, 42, 10, 46, 11, 47, 48, 12, 49, 50]
  

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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