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

Submission ID: NKQ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.76

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, 59, 60, 27, 20, 63, 22, 64, 19, 61, 62, 28]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 86.089
  Fragment main chain atoms: [18, 27, 21]
  Fragment all atoms: [18, 59, 60, 27, 21, 17, 57, 58, 16, 55, 56, 23]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [19, 20, 18, 27, 21]
  Fragment all atoms: [19, 61, 62, 28, 20, 63, 22, 64, 18, 59, 60, 27, 21, 17, 57, 58, 16, 55, 56, 23]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 4]
  Fragment all atoms: [3, 35, 2, 33, 34, 1, 30, 31, 32, 4, 36, 5, 37, 38, 6, 39]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [6, 7]
  Fragment all atoms: [6, 39, 5, 37, 38, 4, 36, 7, 40, 8, 41, 42, 9, 43]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [9, 10]
  Fragment all atoms: [9, 43, 8, 41, 42, 7, 40, 10, 44, 11, 45, 46, 12, 47, 48]
  

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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