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

Submission ID: 6OU
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.51

List of identified carbohydrate fragments:

• C₅H₉N₁O₄
  Fragment probability: 0.77
  Fragment mass: 213.12520000000004
  Fragment main chain atoms: [34, 46, 49, 47, 36, 37, 35]
  Fragment all atoms: [34, 116, 117, 33, 114, 115, 40, 46, 49, 47, 36, 120, 121, 37, 122, 48, 35, 118, 119, 45]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 183.0993
  Fragment main chain atoms: [34, 46, 49, 47, 36]
  Fragment all atoms: [34, 116, 117, 33, 114, 115, 40, 46, 49, 47, 36, 120, 121]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 239.16240000000005
  Fragment main chain atoms: [34, 46, 49, 47, 36, 37, 35, 45, 38]
  Fragment all atoms: [34, 116, 117, 33, 114, 115, 40, 46, 49, 47, 36, 120, 121, 37, 122, 48, 35, 118, 119, 45, 38, 31, 110, 111, 29, 106, 107, 41]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 239.1624
  Fragment main chain atoms: [34, 46, 49, 47, 36, 37, 48, 39]
  Fragment all atoms: [34, 116, 117, 33, 114, 115, 40, 46, 49, 47, 36, 120, 121, 37, 122, 35, 118, 119, 45, 48, 39, 32, 112, 113, 30, 108, 109, 42]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [35, 37, 36]
  Fragment all atoms: [35, 118, 119, 45, 37, 122, 48, 36, 120, 121, 47]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [35, 45, 38]
  Fragment all atoms: [35, 118, 119, 45, 38, 31, 110, 111, 29, 106, 107, 41]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [35, 37, 48, 39]
  Fragment all atoms: [35, 118, 119, 45, 37, 122, 36, 120, 121, 47, 48, 39, 32, 112, 113, 30, 108, 109, 42]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [36, 37, 35, 45, 38]
  Fragment all atoms: [36, 120, 121, 47, 37, 122, 48, 35, 118, 119, 45, 38, 31, 110, 111, 29, 106, 107, 41]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [38, 45, 35, 37, 48, 39]
  Fragment all atoms: [38, 31, 110, 111, 29, 106, 107, 41, 45, 35, 118, 119, 37, 122, 36, 120, 121, 47, 48, 39, 32, 112, 113, 30, 108, 109, 42]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [17, 18]
  Fragment all atoms: [17, 84, 15, 80, 81, 13, 76, 77, 18, 85, 20, 88, 89, 22, 92, 93]
  

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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