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

Submission ID: P50
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.53

List of identified carbohydrate fragments:

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 88.085
  Fragment main chain atoms: [33, 37, 34]
  Fragment all atoms: [33, 116, 42, 37, 123, 41, 34, 117, 118, 48]
  

• C₆H₉N₁O₅
  Fragment probability: 0.73
  Fragment mass: 241.13530000000006
  Fragment main chain atoms: [33, 37, 34, 48, 51, 49, 36, 38, 35]
  Fragment all atoms: [33, 116, 42, 37, 123, 41, 34, 117, 118, 48, 51, 49, 36, 121, 122, 38, 124, 50, 35, 119, 120, 47]
  

• C₄H₆N₁O₃
  Fragment probability: 0.67
  Fragment mass: 211.10940000000002
  Fragment main chain atoms: [33, 37, 34, 48, 51, 49, 36]
  Fragment all atoms: [33, 116, 42, 37, 123, 41, 34, 117, 118, 48, 51, 49, 36, 121, 122]
  

• C₉H₁₃N₁O₆
  Fragment probability: 0.66
  Fragment mass: 267.17250000000007
  Fragment main chain atoms: [33, 37, 34, 48, 51, 49, 36, 38, 35, 47, 39]
  Fragment all atoms: [33, 116, 42, 37, 123, 41, 34, 117, 118, 48, 51, 49, 36, 121, 122, 38, 124, 50, 35, 119, 120, 47, 39, 31, 112, 113, 29, 108, 109, 43]
  

• C₉H₁₃N₁O₆
  Fragment probability: 0.66
  Fragment mass: 267.1725
  Fragment main chain atoms: [33, 37, 34, 48, 51, 49, 36, 38, 50, 40]
  Fragment all atoms: [33, 116, 42, 37, 123, 41, 34, 117, 118, 48, 51, 49, 36, 121, 122, 38, 124, 35, 119, 120, 47, 50, 40, 32, 114, 115, 30, 110, 111, 44]
  

• C₆H₉N₁O₄
  Fragment probability: 0.65
  Fragment mass: 212.11730000000003
  Fragment main chain atoms: [34, 48, 51, 49, 36, 38, 35]
  Fragment all atoms: [34, 117, 118, 37, 123, 33, 116, 41, 48, 51, 49, 36, 121, 122, 38, 124, 50, 35, 119, 120, 47]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 182.0914
  Fragment main chain atoms: [34, 48, 51, 49, 36]
  Fragment all atoms: [34, 117, 118, 37, 123, 33, 116, 41, 48, 51, 49, 36, 121, 122]
  

• C₉H₁₃N₁O₅
  Fragment probability: 0.61
  Fragment mass: 238.15450000000004
  Fragment main chain atoms: [34, 48, 51, 49, 36, 38, 35, 47, 39]
  Fragment all atoms: [34, 117, 118, 37, 123, 33, 116, 41, 48, 51, 49, 36, 121, 122, 38, 124, 50, 35, 119, 120, 47, 39, 31, 112, 113, 29, 108, 109, 43]
  

• C₉H₁₃N₁O₅
  Fragment probability: 0.61
  Fragment mass: 238.15449999999998
  Fragment main chain atoms: [34, 48, 51, 49, 36, 38, 50, 40]
  Fragment all atoms: [34, 117, 118, 37, 123, 33, 116, 41, 48, 51, 49, 36, 121, 122, 38, 124, 35, 119, 120, 47, 50, 40, 32, 114, 115, 30, 110, 111, 44]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [35, 38, 36]
  Fragment all atoms: [35, 119, 120, 47, 38, 124, 50, 36, 121, 122, 49]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [35, 47, 39]
  Fragment all atoms: [35, 119, 120, 47, 39, 31, 112, 113, 29, 108, 109, 43]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [35, 38, 50, 40]
  Fragment all atoms: [35, 119, 120, 47, 38, 124, 36, 121, 122, 49, 50, 40, 32, 114, 115, 30, 110, 111, 44]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [36, 38, 35, 47, 39]
  Fragment all atoms: [36, 121, 122, 49, 38, 124, 50, 35, 119, 120, 47, 39, 31, 112, 113, 29, 108, 109, 43]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [39, 47, 35, 38, 50, 40]
  Fragment all atoms: [39, 31, 112, 113, 29, 108, 109, 43, 47, 35, 119, 120, 38, 124, 36, 121, 122, 49, 50, 40, 32, 114, 115, 30, 110, 111, 44]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [17, 18]
  Fragment all atoms: [17, 86, 15, 82, 83, 13, 78, 79, 18, 87, 20, 90, 91, 22, 94, 95]
  

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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