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

Submission ID: J3G
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.88

List of identified carbohydrate fragments:

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [7, 9, 8]
  Fragment all atoms: [7, 31, 32, 15, 9, 35, 12, 36, 8, 33, 34, 16]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 86.089
  Fragment main chain atoms: [7, 15, 10]
  Fragment all atoms: [7, 31, 32, 15, 10, 5, 27, 28, 3, 23, 24, 13]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [7, 9, 8, 16, 11]
  Fragment all atoms: [7, 31, 32, 15, 9, 35, 12, 36, 8, 33, 34, 16, 11, 6, 29, 30, 4, 25, 26, 14]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [8, 9, 7, 15, 10]
  Fragment all atoms: [8, 33, 34, 16, 9, 35, 12, 36, 7, 31, 32, 15, 10, 5, 27, 28, 3, 23, 24, 13]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 86.089
  Fragment main chain atoms: [8, 16, 11]
  Fragment all atoms: [8, 33, 34, 16, 11, 6, 29, 30, 4, 25, 26, 14]
  

• C₉H₁₄O₅
  Fragment probability: 0.67
  Fragment mass: 142.15210000000002
  Fragment main chain atoms: [10, 15, 7, 9, 8, 16, 11]
  Fragment all atoms: [10, 5, 27, 28, 3, 23, 24, 13, 15, 7, 31, 32, 9, 35, 12, 36, 8, 33, 34, 16, 11, 6, 29, 30, 4, 25, 26, 14]
  

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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