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

Submission ID: SCU
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.69
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₄H₅O₃
  Fragment probability: 0.69
  Fragment mass: 101.08049999999999
  Fragment main chain atoms: [7, 4, 5, 9]
  Fragment all atoms: [7, 29, 11, 4, 23, 24, 5, 25, 26, 9, 13, 12]
  

• C₅H₈N₁O₂
  Fragment probability: 0.55
  Fragment mass: 84.0963
  Fragment main chain atoms: [8, 13, 9]
  Fragment all atoms: [8, 30, 31, 6, 27, 28, 10, 13, 9, 5, 25, 26, 4, 23, 24, 12]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [8, 6, 10, 1]
  Fragment all atoms: [8, 30, 31, 13, 6, 27, 28, 10, 1, 14, 15, 16]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [8, 6, 10, 2]
  Fragment all atoms: [8, 30, 31, 13, 6, 27, 28, 10, 2, 17, 18, 19]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [8, 6, 10, 3]
  Fragment all atoms: [8, 30, 31, 13, 6, 27, 28, 10, 3, 20, 21, 22]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 143.2062
  Fragment main chain atoms: [9, 13, 8, 6, 10, 1]
  Fragment all atoms: [9, 5, 25, 26, 4, 23, 24, 12, 13, 8, 30, 31, 6, 27, 28, 10, 1, 14, 15, 16]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 143.2062
  Fragment main chain atoms: [9, 13, 8, 6, 10, 2]
  Fragment all atoms: [9, 5, 25, 26, 4, 23, 24, 12, 13, 8, 30, 31, 6, 27, 28, 10, 2, 17, 18, 19]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 143.2062
  Fragment main chain atoms: [9, 13, 8, 6, 10, 3]
  Fragment all atoms: [9, 5, 25, 26, 4, 23, 24, 12, 13, 8, 30, 31, 6, 27, 28, 10, 3, 20, 21, 22]
  

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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