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

Submission ID: NHM
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.36

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [30, 29, 35, 58, 26]
  Fragment all atoms: [30, 116, 59, 29, 115, 46, 123, 35, 118, 43, 58, 26, 114, 20, 106, 107, 56]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [20, 56, 62, 60, 63, 57, 22]
  Fragment all atoms: [20, 106, 107, 56, 62, 60, 63, 57, 22, 110, 111, 36, 2, 3, 31, 68, 69, 70, 71, 72, 73, 117]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [22, 36, 2]
  Fragment all atoms: [22, 110, 111, 57, 36, 3, 31, 71, 72, 73, 117, 34, 47, 124, 2, 68, 69, 70]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [22, 36, 31, 34]
  Fragment all atoms: [22, 110, 111, 57, 36, 2, 3, 68, 69, 70, 71, 72, 73, 31, 117, 47, 124, 34, 48, 39]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [22, 36]
  Fragment all atoms: [22, 110, 111, 57, 36]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 36]
  Fragment all atoms: [2, 68, 69, 70, 36]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 36]
  Fragment all atoms: [3, 71, 72, 73, 36]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [34, 31, 36]
  Fragment all atoms: [34, 48, 39, 31, 117, 47, 124, 36]
  

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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