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

Submission ID: DDR
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [19, 21, 20]
  Fragment all atoms: [19, 67, 68, 24, 72, 21, 71, 28, 20, 69, 70, 27]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [19, 21, 20, 27, 22]
  Fragment all atoms: [19, 67, 68, 24, 72, 21, 71, 28, 20, 69, 70, 27, 22, 17, 63, 64, 15, 59, 60, 25]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [19, 21, 28, 23]
  Fragment all atoms: [19, 67, 68, 24, 72, 21, 71, 20, 69, 70, 27, 28, 23, 18, 65, 66, 16, 61, 62, 26]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [20, 27, 22]
  Fragment all atoms: [20, 69, 70, 27, 22, 17, 63, 64, 15, 59, 60, 25]
  

• C₉H₁₄O₅
  Fragment probability: 0.67
  Fragment mass: 142.15210000000002
  Fragment main chain atoms: [22, 27, 20, 21, 28, 23]
  Fragment all atoms: [22, 17, 63, 64, 15, 59, 60, 25, 27, 20, 69, 70, 21, 71, 19, 67, 68, 24, 72, 28, 23, 18, 65, 66, 16, 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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