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

Submission ID: 1UC
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.93
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₄H₃O₁
  Fragment probability: 0.31
  Fragment mass: 55.0552
  Fragment main chain atoms: [3, 1]
  Fragment all atoms: [3, 16, 9, 1, 14, 2, 15, 4]
  

• C₃H₃O₁
  Fragment probability: 0.42
  Fragment mass: 67.0659
  Fragment main chain atoms: [3, 1, 2]
  Fragment all atoms: [3, 16, 9, 1, 14, 2, 15]
  

• C₆H₄N₁O₄
  Fragment probability: 0.46
  Fragment mass: 143.09730000000002
  Fragment main chain atoms: [6, 4, 5, 7]
  Fragment all atoms: [6, 10, 11, 19, 4, 2, 15, 1, 14, 5, 8, 7, 13, 12, 20]
  

• C₇H₄N₁O₂
  Fragment probability: 0.27
  Fragment mass: 111.09850000000002
  Fragment main chain atoms: [6, 4, 2]
  Fragment all atoms: [6, 10, 11, 19, 4, 5, 7, 8, 2, 15, 1, 14, 3, 16]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 98.07990000000001
  Fragment main chain atoms: [6, 4]
  Fragment all atoms: [6, 10, 11, 19, 4]
  

• C₅H₃O₂
  Fragment probability: 0.35
  Fragment mass: 127.07480000000001
  Fragment main chain atoms: [6, 4, 5]
  Fragment all atoms: [6, 10, 11, 19, 4, 2, 15, 1, 14, 5]
  

• C₇H₅N₁O₄
  Fragment probability: 0.43
  Fragment mass: 156.1159
  Fragment main chain atoms: [7, 5, 4, 2]
  Fragment all atoms: [7, 13, 12, 20, 5, 8, 4, 6, 10, 11, 19, 2, 15, 1, 14, 3, 16]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 69.03880000000001
  Fragment main chain atoms: [7, 5]
  Fragment all atoms: [7, 13, 12, 20, 5]
  

• C₆H₄O₂
  Fragment probability: 0.33
  Fragment mass: 140.0934
  Fragment main chain atoms: [2, 4, 5]
  Fragment all atoms: [2, 15, 1, 14, 3, 16, 4, 6, 10, 11, 19, 5]
  

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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