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

Submission ID: BTB
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.72
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₄H₁₀N₁O₂
  Fragment probability: 0.56
  Fragment mass: 130.1447
  Fragment main chain atoms: [3, 1, 9, 2, 4]
  Fragment all atoms: [3, 19, 20, 10, 29, 1, 15, 16, 9, 2, 17, 18, 4, 21, 22, 11, 30]
  

• C₆H₁₄N₁O₄
  Fragment probability: 0.69
  Fragment mass: 175.205
  Fragment main chain atoms: [3, 1, 9, 8, 5]
  Fragment all atoms: [3, 19, 20, 10, 29, 1, 15, 16, 9, 8, 6, 7, 25, 26, 13, 32, 27, 28, 14, 33, 5, 23, 24, 12, 31]
  

• C₃H₅N₁O₁
  Fragment probability: 0.50
  Fragment mass: 158.19770000000003
  Fragment main chain atoms: [3, 1, 9, 8]
  Fragment all atoms: [3, 19, 20, 10, 29, 1, 15, 16, 9, 8]
  

• C₆H₁₄N₁O₄
  Fragment probability: 0.69
  Fragment mass: 175.205
  Fragment main chain atoms: [4, 2, 9, 8, 5]
  Fragment all atoms: [4, 21, 22, 11, 30, 2, 17, 18, 9, 8, 6, 7, 25, 26, 13, 32, 27, 28, 14, 33, 5, 23, 24, 12, 31]
  

• C₃H₅N₁O₁
  Fragment probability: 0.50
  Fragment mass: 158.19770000000003
  Fragment main chain atoms: [4, 2, 9, 8]
  Fragment all atoms: [4, 21, 22, 11, 30, 2, 17, 18, 9, 8]
  

• C₄H₉N₁O₃
  Fragment probability: 0.72
  Fragment mass: 105.1121
  Fragment main chain atoms: [5, 8, 6]
  Fragment all atoms: [5, 23, 24, 12, 31, 8, 7, 27, 28, 14, 33, 9, 6, 25, 26, 13, 32]
  

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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