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

Submission ID: A5U
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.56
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₁₀H₁₆N₂O₄
  Fragment probability: 0.55
  Fragment mass: 231.26810000000003
  Fragment main chain atoms: [8, 7, 11, 13, 9, 17, 10, 1]
  Fragment all atoms: [8, 14, 16, 7, 36, 12, 11, 5, 4, 30, 31, 32, 27, 28, 29, 13, 9, 15, 17, 10, 2, 3, 21, 22, 23, 24, 25, 26, 1, 18, 19, 20]
  

• C₅H₇N₂O₂
  Fragment probability: 0.46
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [8, 7, 11, 4]
  Fragment all atoms: [8, 14, 16, 7, 36, 12, 11, 5, 30, 31, 32, 13, 4, 27, 28, 29]
  

• C₄H₄N₁O₂
  Fragment probability: 0.44
  Fragment mass: 72.08560000000001
  Fragment main chain atoms: [8, 16, 6]
  Fragment all atoms: [8, 7, 36, 11, 12, 14, 16, 6, 33, 34, 35]
  

• C₃H₁N₁O₂
  Fragment probability: 0.36
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [8, 7, 11]
  Fragment all atoms: [8, 14, 16, 7, 36, 12, 11]
  

• C₄H₉O₁
  Fragment probability: 0.56
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [1, 10, 2]
  Fragment all atoms: [1, 18, 19, 20, 10, 3, 24, 25, 26, 17, 2, 21, 22, 23]
  

• C₆H₁₀N₂O₂
  Fragment probability: 0.50
  Fragment mass: 130.16449999999998
  Fragment main chain atoms: [4, 11, 7, 8, 16, 6]
  Fragment all atoms: [4, 27, 28, 29, 11, 5, 30, 31, 32, 13, 7, 36, 12, 8, 14, 16, 6, 33, 34, 35]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 71.1206
  Fragment main chain atoms: [4, 11]
  Fragment all atoms: [4, 27, 28, 29, 11]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 71.1206
  Fragment main chain atoms: [5, 11]
  Fragment all atoms: [5, 30, 31, 32, 11]
  

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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