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

Submission ID: 3TF
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.58

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [42, 41, 40, 37, 53, 43, 49, 128, 133, 48, 127, 132, 47, 126, 131]
  Fragment all atoms: [42, 41, 40, 37, 125, 33, 118, 119, 44, 130, 53, 43, 129, 51, 49, 128, 133, 48, 127, 132, 47, 126, 131]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [34, 36, 35]
  Fragment all atoms: [34, 120, 121, 50, 36, 124, 52, 35, 122, 123, 51]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [34, 50, 38]
  Fragment all atoms: [34, 120, 121, 50, 38, 31, 114, 115, 29, 110, 111, 45]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [34, 36, 52, 39]
  Fragment all atoms: [34, 120, 121, 50, 36, 124, 35, 122, 123, 51, 52, 39, 32, 116, 117, 30, 112, 113, 46]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [35, 36, 34, 50, 38]
  Fragment all atoms: [35, 122, 123, 51, 36, 124, 52, 34, 120, 121, 50, 38, 31, 114, 115, 29, 110, 111, 45]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [38, 50, 34, 36, 52, 39]
  Fragment all atoms: [38, 31, 114, 115, 29, 110, 111, 45, 50, 34, 120, 121, 36, 124, 35, 122, 123, 51, 52, 39, 32, 116, 117, 30, 112, 113, 46]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [13, 15]
  Fragment all atoms: [13, 80, 11, 76, 77, 9, 72, 73, 15, 83, 17, 86, 87, 18, 88, 89]
  

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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