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

Submission ID: LOP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.56

List of identified carbohydrate fragments:

• C₅H₉N₁O₄
  Fragment probability: 0.77
  Fragment mass: 213.12520000000004
  Fragment main chain atoms: [30, 42, 45, 43, 32, 33, 31]
  Fragment all atoms: [30, 104, 105, 29, 102, 103, 36, 42, 45, 43, 32, 108, 109, 33, 110, 44, 31, 106, 107, 41]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 183.0993
  Fragment main chain atoms: [30, 42, 45, 43, 32]
  Fragment all atoms: [30, 104, 105, 29, 102, 103, 36, 42, 45, 43, 32, 108, 109]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 239.16240000000005
  Fragment main chain atoms: [30, 42, 45, 43, 32, 33, 31, 41, 34]
  Fragment all atoms: [30, 104, 105, 29, 102, 103, 36, 42, 45, 43, 32, 108, 109, 33, 110, 44, 31, 106, 107, 41, 34, 27, 98, 99, 25, 94, 95, 37]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 239.1624
  Fragment main chain atoms: [30, 42, 45, 43, 32, 33, 44, 35]
  Fragment all atoms: [30, 104, 105, 29, 102, 103, 36, 42, 45, 43, 32, 108, 109, 33, 110, 31, 106, 107, 41, 44, 35, 28, 100, 101, 26, 96, 97, 38]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [31, 33, 32]
  Fragment all atoms: [31, 106, 107, 41, 33, 110, 44, 32, 108, 109, 43]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [31, 41, 34]
  Fragment all atoms: [31, 106, 107, 41, 34, 27, 98, 99, 25, 94, 95, 37]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [31, 33, 44, 35]
  Fragment all atoms: [31, 106, 107, 41, 33, 110, 32, 108, 109, 43, 44, 35, 28, 100, 101, 26, 96, 97, 38]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [32, 33, 31, 41, 34]
  Fragment all atoms: [32, 108, 109, 43, 33, 110, 44, 31, 106, 107, 41, 34, 27, 98, 99, 25, 94, 95, 37]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [34, 41, 31, 33, 44, 35]
  Fragment all atoms: [34, 27, 98, 99, 25, 94, 95, 37, 41, 31, 106, 107, 33, 110, 32, 108, 109, 43, 44, 35, 28, 100, 101, 26, 96, 97, 38]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [15, 16]
  Fragment all atoms: [15, 76, 14, 74, 75, 13, 72, 73, 16, 77, 17, 78, 79, 18, 80, 81]
  

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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