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

Submission ID: 4PT
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.60

List of identified carbohydrate fragments:

• C₆H₈O₆
  Fragment probability: 1.00
  Fragment mass: 176.12380000000005
  Fragment main chain atoms: [12, 15, 17, 16, 13, 14]
  Fragment all atoms: [12, 64, 20, 71, 15, 67, 36, 17, 69, 38, 16, 68, 37, 13, 65, 21, 72, 14, 66, 39]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [7, 9, 8]
  Fragment all atoms: [7, 58, 59, 33, 9, 62, 35, 8, 60, 61, 34]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [7, 33, 10]
  Fragment all atoms: [7, 58, 59, 33, 10, 5, 54, 55, 3, 50, 51, 18]
  

• C₆H₁₁O₄
  Fragment probability: 0.79
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [7, 9, 35, 11]
  Fragment all atoms: [7, 58, 59, 33, 9, 62, 8, 60, 61, 34, 35, 11, 63, 6, 56, 57, 4, 52, 53, 19, 70]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [8, 9, 7, 33, 10]
  Fragment all atoms: [8, 60, 61, 34, 9, 62, 35, 7, 58, 59, 33, 10, 5, 54, 55, 3, 50, 51, 18]
  

• C₉H₁₅O₅
  Fragment probability: 0.69
  Fragment mass: 142.15210000000002
  Fragment main chain atoms: [10, 33, 7, 9, 35, 11]
  Fragment all atoms: [10, 5, 54, 55, 3, 50, 51, 18, 33, 7, 58, 59, 9, 62, 8, 60, 61, 34, 35, 11, 63, 6, 56, 57, 4, 52, 53, 19, 70]
  

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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