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

Submission ID: 9TL
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.61

List of identified carbohydrate fragments:

• C₅H₉N₁O₄
  Fragment probability: 0.77
  Fragment mass: 213.12520000000004
  Fragment main chain atoms: [36, 48, 51, 49, 38, 39, 37]
  Fragment all atoms: [36, 120, 121, 35, 118, 119, 42, 48, 51, 49, 38, 124, 125, 39, 126, 50, 37, 122, 123, 47]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 183.0993
  Fragment main chain atoms: [36, 48, 51, 49, 38]
  Fragment all atoms: [36, 120, 121, 35, 118, 119, 42, 48, 51, 49, 38, 124, 125]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 239.16240000000005
  Fragment main chain atoms: [36, 48, 51, 49, 38, 39, 37, 47, 40]
  Fragment all atoms: [36, 120, 121, 35, 118, 119, 42, 48, 51, 49, 38, 124, 125, 39, 126, 50, 37, 122, 123, 47, 40, 33, 114, 115, 31, 110, 111, 43]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 239.1624
  Fragment main chain atoms: [36, 48, 51, 49, 38, 39, 50, 41]
  Fragment all atoms: [36, 120, 121, 35, 118, 119, 42, 48, 51, 49, 38, 124, 125, 39, 126, 37, 122, 123, 47, 50, 41, 34, 116, 117, 32, 112, 113, 44]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [37, 39, 38]
  Fragment all atoms: [37, 122, 123, 47, 39, 126, 50, 38, 124, 125, 49]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [37, 47, 40]
  Fragment all atoms: [37, 122, 123, 47, 40, 33, 114, 115, 31, 110, 111, 43]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [37, 39, 50, 41]
  Fragment all atoms: [37, 122, 123, 47, 39, 126, 38, 124, 125, 49, 50, 41, 34, 116, 117, 32, 112, 113, 44]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [38, 39, 37, 47, 40]
  Fragment all atoms: [38, 124, 125, 49, 39, 126, 50, 37, 122, 123, 47, 40, 33, 114, 115, 31, 110, 111, 43]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [40, 47, 37, 39, 50, 41]
  Fragment all atoms: [40, 33, 114, 115, 31, 110, 111, 43, 47, 37, 122, 123, 39, 126, 38, 124, 125, 49, 50, 41, 34, 116, 117, 32, 112, 113, 44]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [17, 19]
  Fragment all atoms: [17, 86, 15, 82, 83, 13, 78, 79, 19, 88, 21, 90, 91, 23, 94, 95]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [18, 20]
  Fragment all atoms: [18, 87, 16, 84, 85, 14, 80, 81, 20, 89, 22, 92, 93, 24, 96, 97]
  

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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