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

Submission ID: ZPE
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.64

List of identified carbohydrate fragments:

• C₅H₉N₁O₄
  Fragment probability: 0.77
  Fragment mass: 213.12520000000004
  Fragment main chain atoms: [32, 44, 47, 45, 34, 35, 33]
  Fragment all atoms: [32, 108, 109, 31, 106, 107, 38, 44, 47, 45, 34, 112, 113, 35, 114, 46, 33, 110, 111, 43]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 183.0993
  Fragment main chain atoms: [32, 44, 47, 45, 34]
  Fragment all atoms: [32, 108, 109, 31, 106, 107, 38, 44, 47, 45, 34, 112, 113]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 239.16240000000005
  Fragment main chain atoms: [32, 44, 47, 45, 34, 35, 33, 43, 36]
  Fragment all atoms: [32, 108, 109, 31, 106, 107, 38, 44, 47, 45, 34, 112, 113, 35, 114, 46, 33, 110, 111, 43, 36, 29, 102, 103, 27, 98, 99, 39]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 239.1624
  Fragment main chain atoms: [32, 44, 47, 45, 34, 35, 46, 37]
  Fragment all atoms: [32, 108, 109, 31, 106, 107, 38, 44, 47, 45, 34, 112, 113, 35, 114, 33, 110, 111, 43, 46, 37, 30, 104, 105, 28, 100, 101, 40]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [33, 35, 34]
  Fragment all atoms: [33, 110, 111, 43, 35, 114, 46, 34, 112, 113, 45]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [33, 43, 36]
  Fragment all atoms: [33, 110, 111, 43, 36, 29, 102, 103, 27, 98, 99, 39]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [33, 35, 46, 37]
  Fragment all atoms: [33, 110, 111, 43, 35, 114, 34, 112, 113, 45, 46, 37, 30, 104, 105, 28, 100, 101, 40]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [34, 35, 33, 43, 36]
  Fragment all atoms: [34, 112, 113, 45, 35, 114, 46, 33, 110, 111, 43, 36, 29, 102, 103, 27, 98, 99, 39]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [36, 43, 33, 35, 46, 37]
  Fragment all atoms: [36, 29, 102, 103, 27, 98, 99, 39, 43, 33, 110, 111, 35, 114, 34, 112, 113, 45, 46, 37, 30, 104, 105, 28, 100, 101, 40]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [13, 15]
  Fragment all atoms: [13, 74, 11, 70, 71, 9, 66, 67, 15, 77, 16, 78, 79, 17, 80, 81]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [22, 24]
  Fragment all atoms: [22, 90, 19, 84, 85, 14, 75, 76, 24, 93, 26, 96, 97, 28, 100, 101]
  

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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