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

Submission ID: KT5
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.68
• Compound probability: 0.65

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [31, 17, 12, 25, 38]
  Fragment all atoms: [31, 59, 60, 120, 17, 103, 104, 12, 93, 94, 25, 109, 51, 38, 69, 70, 125]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 216.19080000000002
  Fragment main chain atoms: [35, 22, 8, 13, 27, 49, 23, 36]
  Fragment all atoms: [35, 63, 64, 122, 22, 106, 48, 8, 85, 86, 13, 95, 96, 27, 55, 49, 23, 107, 10, 89, 90, 15, 99, 100, 36, 65, 66, 123]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 216.19080000000002
  Fragment main chain atoms: [35, 22, 48, 28, 14, 9, 24, 37]
  Fragment all atoms: [35, 63, 64, 122, 22, 106, 8, 85, 86, 13, 95, 96, 48, 28, 56, 14, 97, 98, 9, 87, 88, 24, 108, 50, 37, 67, 68, 124]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 216.19080000000002
  Fragment main chain atoms: [36, 23, 10, 15, 29, 51, 25, 38]
  Fragment all atoms: [36, 65, 66, 123, 23, 107, 49, 10, 89, 90, 15, 99, 100, 29, 57, 51, 25, 109, 12, 93, 94, 17, 103, 104, 38, 69, 70, 125]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 216.19080000000002
  Fragment main chain atoms: [37, 24, 50, 30, 16, 11, 26, 39]
  Fragment all atoms: [37, 67, 68, 124, 24, 108, 9, 87, 88, 14, 97, 98, 50, 30, 58, 16, 101, 102, 11, 91, 92, 26, 110, 52, 39, 71, 72, 126]
  

• C₅H₆N₁O₃
  Fragment probability: 0.55
  Fragment mass: 111.0985
  Fragment main chain atoms: [39, 26, 52, 33]
  Fragment all atoms: [39, 71, 72, 126, 26, 110, 11, 91, 92, 16, 101, 102, 52, 33, 61]
  

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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