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

Submission ID: PEE
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.37

List of identified carbohydrate fragments:

• C₅H₉N₁O₄
  Fragment probability: 0.77
  Fragment mass: 214.13310000000004
  Fragment main chain atoms: [36, 48, 51, 49, 38, 39, 37]
  Fragment all atoms: [36, 124, 125, 35, 122, 123, 42, 48, 51, 49, 38, 128, 129, 39, 130, 50, 37, 126, 127, 47]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 184.1072
  Fragment main chain atoms: [36, 48, 51, 49, 38]
  Fragment all atoms: [36, 124, 125, 35, 122, 123, 42, 48, 51, 49, 38, 128, 129]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 240.17030000000005
  Fragment main chain atoms: [36, 48, 51, 49, 38, 39, 37, 47, 40]
  Fragment all atoms: [36, 124, 125, 35, 122, 123, 42, 48, 51, 49, 38, 128, 129, 39, 130, 50, 37, 126, 127, 47, 40, 33, 118, 119, 31, 114, 115, 43]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 240.1703
  Fragment main chain atoms: [36, 48, 51, 49, 38, 39, 50, 41]
  Fragment all atoms: [36, 124, 125, 35, 122, 123, 42, 48, 51, 49, 38, 128, 129, 39, 130, 37, 126, 127, 47, 50, 41, 34, 120, 121, 32, 116, 117, 44]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [37, 39, 38]
  Fragment all atoms: [37, 126, 127, 47, 39, 130, 50, 38, 128, 129, 49]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [37, 47, 40]
  Fragment all atoms: [37, 126, 127, 47, 40, 33, 118, 119, 31, 114, 115, 43]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [37, 39, 50, 41]
  Fragment all atoms: [37, 126, 127, 47, 39, 130, 38, 128, 129, 49, 50, 41, 34, 120, 121, 32, 116, 117, 44]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [38, 39, 37, 47, 40]
  Fragment all atoms: [38, 128, 129, 49, 39, 130, 50, 37, 126, 127, 47, 40, 33, 118, 119, 31, 114, 115, 43]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [40, 47, 37, 39, 50, 41]
  Fragment all atoms: [40, 33, 118, 119, 31, 114, 115, 43, 47, 37, 126, 127, 39, 130, 38, 128, 129, 49, 50, 41, 34, 120, 121, 32, 116, 117, 44]
  

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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