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

Submission ID: 3PI
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.67

List of identified carbohydrate fragments:

• C₆H₉O₆
  Fragment probability: 1.00
  Fragment mass: 177.13170000000005
  Fragment main chain atoms: [13, 15, 12, 16, 14, 17]
  Fragment all atoms: [13, 61, 21, 68, 15, 63, 34, 12, 60, 20, 67, 16, 64, 35, 14, 62, 22, 69, 17, 65, 36]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [7, 9, 8]
  Fragment all atoms: [7, 54, 55, 31, 9, 58, 33, 8, 56, 57, 32]
  

• C₄H₈O₂
  Fragment probability: 0.75
  Fragment mass: 86.089
  Fragment main chain atoms: [7, 31, 10]
  Fragment all atoms: [7, 54, 55, 31, 10, 59, 5, 50, 51, 3, 46, 47, 18, 66]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [7, 9, 33, 11]
  Fragment all atoms: [7, 54, 55, 31, 9, 58, 8, 56, 57, 32, 33, 11, 6, 52, 53, 4, 48, 49, 19]
  

• C₆H₁₁O₄
  Fragment probability: 0.79
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [8, 9, 7, 31, 10]
  Fragment all atoms: [8, 56, 57, 32, 9, 58, 33, 7, 54, 55, 31, 10, 59, 5, 50, 51, 3, 46, 47, 18, 66]
  

• C₉H₁₅O₅
  Fragment probability: 0.69
  Fragment mass: 142.15210000000002
  Fragment main chain atoms: [10, 31, 7, 9, 33, 11]
  Fragment all atoms: [10, 59, 5, 50, 51, 3, 46, 47, 18, 66, 31, 7, 54, 55, 9, 58, 8, 56, 57, 32, 33, 11, 6, 52, 53, 4, 48, 49, 19]
  

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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