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

Submission ID: NCC
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.76

List of identified carbohydrate fragments:

• C₁₀H₁₄N₁O₇
  Fragment probability: 1.00
  Fragment mass: 231.20210000000003
  Fragment main chain atoms: [8, 4, 20, 39, 16, 12, 7, 64, 1, 26, 22, 27, 53, 66]
  Fragment all atoms: [8, 4, 47, 48, 20, 18, 32, 33, 71, 40, 39, 16, 60, 13, 57, 9, 54, 29, 68, 12, 56, 7, 64, 1, 42, 43, 44, 26, 22, 27, 53, 66]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [14, 15, 17, 38, 10]
  Fragment all atoms: [14, 58, 30, 69, 15, 59, 31, 70, 17, 61, 24, 38, 10, 55, 6, 51, 52, 37]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [5, 9]
  Fragment all atoms: [5, 49, 50, 25, 65, 9, 54, 28, 67]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [5, 9, 13]
  Fragment all atoms: [5, 49, 50, 25, 65, 9, 54, 28, 67, 13, 57, 29, 68]
  

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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