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

Submission ID: 2Y5
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.62

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [45, 43, 46, 42, 44, 47]
  Fragment all atoms: [45, 140, 53, 146, 43, 138, 51, 144, 46, 141, 62, 42, 137, 50, 143, 44, 139, 52, 145, 47, 142, 63]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [37, 39, 38]
  Fragment all atoms: [37, 132, 133, 59, 39, 136, 61, 38, 134, 135, 60]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [37, 59, 40]
  Fragment all atoms: [37, 132, 133, 59, 40, 35, 128, 129, 33, 124, 125, 48]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [37, 39, 61, 41]
  Fragment all atoms: [37, 132, 133, 59, 39, 136, 38, 134, 135, 60, 61, 41, 36, 130, 131, 34, 126, 127, 49]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [38, 39, 37, 59, 40]
  Fragment all atoms: [38, 134, 135, 60, 39, 136, 61, 37, 132, 133, 59, 40, 35, 128, 129, 33, 124, 125, 48]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [40, 59, 37, 39, 61, 41]
  Fragment all atoms: [40, 35, 128, 129, 33, 124, 125, 48, 59, 37, 132, 133, 39, 136, 38, 134, 135, 60, 61, 41, 36, 130, 131, 34, 126, 127, 49]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [11, 13]
  Fragment all atoms: [11, 88, 9, 84, 85, 7, 80, 81, 13, 91, 15, 94, 95, 17, 98]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [17, 19]
  Fragment all atoms: [17, 98, 15, 94, 95, 13, 91, 19, 101, 20, 102, 103, 22, 106]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [22, 24]
  Fragment all atoms: [22, 106, 20, 102, 103, 19, 101, 24, 109, 26, 112, 113, 28, 116]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [28, 30]
  Fragment all atoms: [28, 116, 26, 112, 113, 24, 109, 30, 119, 32, 122, 123, 34, 126, 127]
  

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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