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

Submission ID: T7M
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: [44, 42, 45, 41, 43, 46]
  Fragment all atoms: [44, 137, 52, 143, 42, 135, 50, 141, 45, 138, 61, 41, 134, 49, 140, 43, 136, 51, 142, 46, 139, 62]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [36, 38, 37]
  Fragment all atoms: [36, 129, 130, 58, 38, 133, 60, 37, 131, 132, 59]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [36, 58, 39]
  Fragment all atoms: [36, 129, 130, 58, 39, 34, 125, 126, 32, 121, 122, 47]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [36, 38, 60, 40]
  Fragment all atoms: [36, 129, 130, 58, 38, 133, 37, 131, 132, 59, 60, 40, 35, 127, 128, 33, 123, 124, 48]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [37, 38, 36, 58, 39]
  Fragment all atoms: [37, 131, 132, 59, 38, 133, 60, 36, 129, 130, 58, 39, 34, 125, 126, 32, 121, 122, 47]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [39, 58, 36, 38, 60, 40]
  Fragment all atoms: [39, 34, 125, 126, 32, 121, 122, 47, 58, 36, 129, 130, 38, 133, 37, 131, 132, 59, 60, 40, 35, 127, 128, 33, 123, 124, 48]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [11, 13]
  Fragment all atoms: [11, 87, 9, 83, 84, 7, 79, 80, 13, 90, 15, 93, 94, 17, 97]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [17, 19]
  Fragment all atoms: [17, 97, 15, 93, 94, 13, 90, 19, 100, 20, 101, 102, 21, 103]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [21, 23]
  Fragment all atoms: [21, 103, 20, 101, 102, 19, 100, 23, 106, 25, 109, 110, 27, 113]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [27, 29]
  Fragment all atoms: [27, 113, 25, 109, 110, 23, 106, 29, 116, 31, 119, 120, 33, 123, 124]
  

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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