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

Submission ID: JB6
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.57

List of identified carbohydrate fragments:

• C₆H₁₀N₁O₃
  Fragment probability: 1.00
  Fragment mass: 130.1216
  Fragment main chain atoms: [15, 17, 23, 46, 11]
  Fragment all atoms: [15, 69, 36, 80, 17, 71, 38, 82, 23, 73, 33, 46, 11, 67, 1, 52, 53, 2, 54, 55]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [16, 18, 24, 47, 12]
  Fragment all atoms: [16, 70, 37, 81, 18, 72, 39, 83, 24, 74, 34, 47, 12, 68, 5, 60, 61, 45]
  

• C₄H₇O₂
  Fragment probability: 0.69
  Fragment mass: 151.0774
  Fragment main chain atoms: [2, 42, 48, 43, 3]
  Fragment all atoms: [2, 54, 55, 1, 52, 53, 11, 67, 42, 48, 43, 3, 56, 57]
  

• C₆H₁₁O₄
  Fragment probability: 0.79
  Fragment mass: 181.10330000000002
  Fragment main chain atoms: [2, 42, 48, 43, 3, 10, 4]
  Fragment all atoms: [2, 54, 55, 1, 52, 53, 11, 67, 42, 48, 43, 3, 56, 57, 10, 66, 35, 79, 4, 58, 59, 44]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [3, 10, 4]
  Fragment all atoms: [3, 56, 57, 43, 10, 66, 35, 79, 4, 58, 59, 44]
  

• C₄H₈O₄
  Fragment probability: 1.00
  Fragment mass: 196.0948
  Fragment main chain atoms: [3, 10, 4, 44, 49, 45, 5]
  Fragment all atoms: [3, 56, 57, 43, 10, 66, 35, 79, 4, 58, 59, 44, 49, 45, 5, 60, 61]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 166.0689
  Fragment main chain atoms: [4, 44, 49, 45, 5]
  Fragment all atoms: [4, 58, 59, 44, 49, 45, 5, 60, 61]
  

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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