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

Submission ID: T7X
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.66

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [46, 44, 42, 43, 45, 47]
  Fragment all atoms: [46, 137, 54, 143, 44, 135, 52, 141, 42, 133, 50, 139, 43, 134, 51, 140, 45, 136, 53, 142, 47, 138, 60]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [37, 39, 38]
  Fragment all atoms: [37, 128, 129, 57, 39, 132, 59, 38, 130, 131, 58]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [37, 57, 40]
  Fragment all atoms: [37, 128, 129, 57, 40, 35, 124, 125, 33, 120, 121, 48]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [37, 39, 59, 41]
  Fragment all atoms: [37, 128, 129, 57, 39, 132, 38, 130, 131, 58, 59, 41, 36, 126, 127, 34, 122, 123, 49]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [38, 39, 37, 57, 40]
  Fragment all atoms: [38, 130, 131, 58, 39, 132, 59, 37, 128, 129, 57, 40, 35, 124, 125, 33, 120, 121, 48]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [40, 57, 37, 39, 59, 41]
  Fragment all atoms: [40, 35, 124, 125, 33, 120, 121, 48, 57, 37, 128, 129, 39, 132, 38, 130, 131, 58, 59, 41, 36, 126, 127, 34, 122, 123, 49]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [11, 13]
  Fragment all atoms: [11, 84, 9, 80, 81, 7, 76, 77, 13, 87, 15, 90, 91, 17, 94]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [17, 19]
  Fragment all atoms: [17, 94, 15, 90, 91, 13, 87, 19, 97, 20, 98, 99, 22, 102]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [22, 24]
  Fragment all atoms: [22, 102, 20, 98, 99, 19, 97, 24, 105, 26, 108, 109, 28, 112]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [28, 30]
  Fragment all atoms: [28, 112, 26, 108, 109, 24, 105, 30, 115, 32, 118, 119, 34, 122, 123]
  

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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