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

Submission ID: 6ES
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.68

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [23, 21, 19, 20, 22, 24]
  Fragment all atoms: [23, 76, 31, 82, 21, 74, 29, 80, 19, 72, 27, 78, 20, 73, 28, 79, 22, 75, 30, 81, 24, 77, 37]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [14, 16, 15]
  Fragment all atoms: [14, 67, 68, 34, 16, 71, 36, 15, 69, 70, 35]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [14, 34, 17]
  Fragment all atoms: [14, 67, 68, 34, 17, 12, 63, 64, 6, 51, 52, 25]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [14, 16, 36, 18]
  Fragment all atoms: [14, 67, 68, 34, 16, 71, 15, 69, 70, 35, 36, 18, 13, 65, 66, 11, 61, 62, 26]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [15, 16, 14, 34, 17]
  Fragment all atoms: [15, 69, 70, 35, 16, 71, 36, 14, 67, 68, 34, 17, 12, 63, 64, 6, 51, 52, 25]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [17, 34, 14, 16, 36, 18]
  Fragment all atoms: [17, 12, 63, 64, 6, 51, 52, 25, 34, 14, 67, 68, 16, 71, 15, 69, 70, 35, 36, 18, 13, 65, 66, 11, 61, 62, 26]
  

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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