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

Submission ID: 7EZ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.58
• Compound probability: 0.88

List of identified carbohydrate fragments:

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [20, 21]
  Fragment all atoms: [20, 56, 17, 50, 51, 14, 46, 23, 58, 21, 57, 18, 52, 53, 15, 47, 24, 59]
  

• C₃H₅O₁
  Fragment probability: 0.58
  Fragment mass: 83.10820000000001
  Fragment main chain atoms: [20, 17, 14]
  Fragment all atoms: [20, 56, 23, 58, 17, 50, 51, 14, 46]
  

• C₃H₅O₁
  Fragment probability: 0.58
  Fragment mass: 83.10820000000001
  Fragment main chain atoms: [21, 18, 15]
  Fragment all atoms: [21, 57, 24, 59, 18, 52, 53, 15, 47]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 14]
  Fragment all atoms: [3, 32, 2, 30, 31, 1, 27, 28, 29, 14, 46, 17, 50, 51, 20, 56]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [5, 7]
  Fragment all atoms: [5, 35, 4, 33, 34, 6, 36, 7, 37, 9, 39, 40, 11, 43]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [6, 8]
  Fragment all atoms: [6, 36, 4, 33, 34, 5, 35, 8, 38, 10, 41, 42, 12, 44]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [11, 13]
  Fragment all atoms: [11, 43, 9, 39, 40, 7, 37, 13, 45, 16, 48, 49, 19, 54, 55]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [12, 15]
  Fragment all atoms: [12, 44, 10, 41, 42, 8, 38, 15, 47, 18, 52, 53, 21, 57]
  

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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