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

Submission ID: 8XO
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.57
• Compound probability: 0.48

List of identified carbohydrate fragments:

• C₈H₁₀N₁O₃
  Fragment probability: 0.47
  Fragment mass: 154.14300000000003
  Fragment main chain atoms: [18, 16, 20, 15, 17, 13, 11]
  Fragment all atoms: [18, 24, 25, 55, 16, 53, 54, 20, 15, 52, 17, 23, 13, 49, 11, 46, 9, 42, 43, 7, 38, 39]
  

• C₇H₈N₁O₃
  Fragment probability: 0.47
  Fragment mass: 140.11650000000003
  Fragment main chain atoms: [18, 16, 20, 15, 17, 13]
  Fragment all atoms: [18, 24, 25, 55, 16, 53, 54, 20, 15, 52, 17, 23, 13, 49, 11, 46, 9, 42, 43]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 114.0793
  Fragment main chain atoms: [18, 16, 20, 15]
  Fragment all atoms: [18, 24, 25, 55, 16, 53, 54, 20, 15, 52]
  

• C₆H₆N₁O₃
  Fragment probability: 0.46
  Fragment mass: 111.09850000000002
  Fragment main chain atoms: [18, 16, 20, 15, 17]
  Fragment all atoms: [18, 24, 25, 55, 16, 53, 54, 20, 15, 52, 17, 13, 49, 11, 46, 23]
  

• C₄H₆
  Fragment probability: 0.38
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [11, 13]
  Fragment all atoms: [11, 46, 9, 42, 43, 7, 38, 39, 13, 49]
  

• C₆H₇N₁O₁
  Fragment probability: 0.35
  Fragment mass: 95.09909999999999
  Fragment main chain atoms: [11, 13, 17, 15]
  Fragment all atoms: [11, 46, 9, 42, 43, 7, 38, 39, 13, 49, 17, 23, 15, 52, 20]
  

• C₅H₆O₁
  Fragment probability: 0.40
  Fragment mass: 79.0997
  Fragment main chain atoms: [11, 13, 17]
  Fragment all atoms: [11, 46, 9, 42, 43, 7, 38, 39, 13, 49, 17, 23]
  

• C₅H₅N₁O₁
  Fragment probability: 0.32
  Fragment mass: 81.0726
  Fragment main chain atoms: [13, 17, 15]
  Fragment all atoms: [13, 49, 11, 46, 9, 42, 43, 17, 23, 15, 52, 20]
  

• C₄H₄O₁
  Fragment probability: 0.38
  Fragment mass: 65.0732
  Fragment main chain atoms: [13, 17]
  Fragment all atoms: [13, 49, 11, 46, 9, 42, 43, 17, 23]
  

• C₄H₃N₁O₁
  Fragment probability: 0.28
  Fragment mass: 52.0546
  Fragment main chain atoms: [15, 17]
  Fragment all atoms: [15, 52, 20, 17, 13, 49, 11, 46, 23]
  

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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