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

Submission ID: 9YF
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.45

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [43, 41, 39, 40, 42, 44]
  Fragment all atoms: [43, 136, 51, 142, 41, 134, 49, 140, 39, 132, 47, 138, 40, 133, 48, 139, 42, 135, 50, 141, 44, 137, 57]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [33, 36, 34]
  Fragment all atoms: [33, 126, 127, 54, 36, 131, 56, 34, 128, 129, 55]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [33, 54, 37]
  Fragment all atoms: [33, 126, 127, 54, 37, 31, 122, 123, 27, 114, 115, 45]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [33, 36, 56, 38]
  Fragment all atoms: [33, 126, 127, 54, 36, 131, 34, 128, 129, 55, 56, 38, 32, 124, 125, 28, 116, 117, 46]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [34, 36, 33, 54, 37]
  Fragment all atoms: [34, 128, 129, 55, 36, 131, 56, 33, 126, 127, 54, 37, 31, 122, 123, 27, 114, 115, 45]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [37, 54, 33, 36, 56, 38]
  Fragment all atoms: [37, 31, 122, 123, 27, 114, 115, 45, 54, 33, 126, 127, 36, 131, 34, 128, 129, 55, 56, 38, 32, 124, 125, 28, 116, 117, 46]
  

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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