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

Submission ID: HD6
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: 145.11310000000003
  Fragment main chain atoms: [58, 36, 30, 31, 27]
  Fragment all atoms: [58, 36, 122, 44, 30, 119, 46, 127, 31, 120, 59, 27, 118, 23, 112, 113, 56]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [23, 56, 62, 60, 63, 57, 24]
  Fragment all atoms: [23, 112, 113, 56, 62, 60, 63, 57, 24, 114, 115, 37, 3, 32, 2, 71, 72, 73, 121, 68, 69, 70]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [24, 37, 2]
  Fragment all atoms: [24, 114, 115, 57, 37, 3, 32, 71, 72, 73, 121, 35, 47, 128, 2, 68, 69, 70]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [24, 37, 32, 35]
  Fragment all atoms: [24, 114, 115, 57, 37, 3, 2, 71, 72, 73, 68, 69, 70, 32, 121, 47, 128, 35, 48, 40]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [24, 37]
  Fragment all atoms: [24, 114, 115, 57, 37]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 37]
  Fragment all atoms: [2, 68, 69, 70, 37]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [3, 37]
  Fragment all atoms: [3, 71, 72, 73, 37]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [35, 32, 37]
  Fragment all atoms: [35, 48, 40, 32, 121, 47, 128, 37]
  

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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