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

Submission ID: D39
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.54

List of identified carbohydrate fragments:

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [33, 36, 34]
  Fragment all atoms: [33, 117, 118, 48, 36, 123, 51, 34, 119, 120, 49]
  

• C₆H₈N₁O₄
  Fragment probability: 0.62
  Fragment mass: 212.11730000000003
  Fragment main chain atoms: [33, 36, 34, 49, 52, 50, 35]
  Fragment all atoms: [33, 117, 118, 48, 36, 123, 51, 34, 119, 120, 49, 52, 50, 35, 121, 122, 37, 124, 40, 41]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [33, 48, 38]
  Fragment all atoms: [33, 117, 118, 48, 38, 31, 113, 114, 29, 109, 110, 42]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [33, 36, 51, 39]
  Fragment all atoms: [33, 117, 118, 48, 36, 123, 34, 119, 120, 49, 51, 39, 32, 115, 116, 30, 111, 112, 43]
  

• C₆H₉N₁O₆
  Fragment probability: 0.90
  Fragment mass: 257.13470000000007
  Fragment main chain atoms: [33, 36, 34, 49, 52, 50, 35, 37, 40]
  Fragment all atoms: [33, 117, 118, 48, 36, 123, 51, 34, 119, 120, 49, 52, 50, 35, 121, 122, 37, 124, 41, 40, 44, 45, 127]
  

• C₄H₅N₁O₂
  Fragment probability: 0.50
  Fragment mass: 182.0914
  Fragment main chain atoms: [34, 49, 52, 50, 35]
  Fragment all atoms: [34, 119, 120, 49, 52, 50, 35, 121, 122, 37, 124, 40, 41]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [34, 36, 33, 48, 38]
  Fragment all atoms: [34, 119, 120, 49, 36, 123, 51, 33, 117, 118, 48, 38, 31, 113, 114, 29, 109, 110, 42]
  

• C₄H₆N₁O₄
  Fragment probability: 0.87
  Fragment mass: 227.10880000000003
  Fragment main chain atoms: [34, 49, 52, 50, 35, 37, 40]
  Fragment all atoms: [34, 119, 120, 49, 52, 50, 35, 121, 122, 37, 124, 41, 40, 44, 45, 127]
  

• C₉H₁₂N₁O₅
  Fragment probability: 0.58
  Fragment mass: 238.15450000000004
  Fragment main chain atoms: [35, 50, 52, 49, 34, 36, 33, 48, 38]
  Fragment all atoms: [35, 121, 122, 37, 124, 40, 41, 50, 52, 49, 34, 119, 120, 36, 123, 51, 33, 117, 118, 48, 38, 31, 113, 114, 29, 109, 110, 42]
  

• C₉H₁₂N₁O₅
  Fragment probability: 0.58
  Fragment mass: 238.15449999999998
  Fragment main chain atoms: [35, 50, 52, 49, 34, 36, 51, 39]
  Fragment all atoms: [35, 121, 122, 37, 124, 40, 41, 50, 52, 49, 34, 119, 120, 36, 123, 33, 117, 118, 48, 51, 39, 32, 115, 116, 30, 111, 112, 43]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 104.08439999999999
  Fragment main chain atoms: [35, 37, 40]
  Fragment all atoms: [35, 121, 122, 50, 37, 124, 41, 40, 44, 45, 127]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [38, 48, 33, 36, 51, 39]
  Fragment all atoms: [38, 31, 113, 114, 29, 109, 110, 42, 48, 33, 117, 118, 36, 123, 34, 119, 120, 49, 51, 39, 32, 115, 116, 30, 111, 112, 43]
  

• C₉H₁₃N₁O₇
  Fragment probability: 0.71
  Fragment mass: 283.17190000000005
  Fragment main chain atoms: [38, 48, 33, 36, 34, 49, 52, 50, 35, 37, 40]
  Fragment all atoms: [38, 31, 113, 114, 29, 109, 110, 42, 48, 33, 117, 118, 36, 123, 51, 34, 119, 120, 49, 52, 50, 35, 121, 122, 37, 124, 41, 40, 44, 45, 127]
  

• C₉H₁₃N₁O₇
  Fragment probability: 0.71
  Fragment mass: 283.1719
  Fragment main chain atoms: [39, 51, 36, 34, 49, 52, 50, 35, 37, 40]
  Fragment all atoms: [39, 32, 115, 116, 30, 111, 112, 43, 51, 36, 123, 33, 117, 118, 48, 34, 119, 120, 49, 52, 50, 35, 121, 122, 37, 124, 41, 40, 44, 45, 127]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [17, 18]
  Fragment all atoms: [17, 87, 15, 83, 84, 13, 79, 80, 18, 88, 20, 91, 92, 22, 95, 96]
  

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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