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

Submission ID: HOS
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.95
• Compound probability: 0.35

List of identified carbohydrate fragments:

• C₄H₃N₁O₄
  Fragment probability: 0.83
  Fragment mass: 130.0787
  Fragment main chain atoms: [23, 15, 20, 35]
  Fragment all atoms: [23, 44, 45, 97, 15, 86, 20, 39, 35, 53, 54, 100]
  

• C₂H₂O₂
  Fragment probability: 0.95
  Fragment mass: 85.0613
  Fragment main chain atoms: [23, 15]
  Fragment all atoms: [23, 44, 45, 97, 15, 86]
  

• C₆H₃N₁O₅
  Fragment probability: 0.50
  Fragment mass: 182.11020000000002
  Fragment main chain atoms: [23, 15, 20, 39, 32, 25]
  Fragment all atoms: [23, 44, 45, 97, 15, 86, 20, 35, 53, 54, 100, 39, 32, 50, 25]
  

• C₅H₃N₁O₅
  Fragment probability: 0.85
  Fragment mass: 169.1147
  Fragment main chain atoms: [23, 15, 20, 39, 32]
  Fragment all atoms: [23, 44, 45, 97, 15, 86, 20, 35, 53, 54, 100, 39, 32, 50]
  

• C₁₀H₁₀N₂O₃
  Fragment probability: 0.36
  Fragment mass: 181.16830000000002
  Fragment main chain atoms: [35, 20, 39, 32, 25, 17, 5]
  Fragment all atoms: [35, 53, 54, 100, 20, 15, 86, 23, 39, 32, 50, 25, 41, 17, 8, 76, 77, 1, 56, 57, 58, 5, 67, 68, 69]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 70.04670000000002
  Fragment main chain atoms: [35, 20]
  Fragment all atoms: [35, 53, 54, 100, 20]
  

• C₆H₂N₁O₃
  Fragment probability: 0.31
  Fragment mass: 137.0928
  Fragment main chain atoms: [35, 20, 39, 32, 25]
  Fragment all atoms: [35, 53, 54, 100, 20, 15, 86, 23, 39, 32, 50, 25]
  

• C₅H₂N₁O₃
  Fragment probability: 0.36
  Fragment mass: 124.09730000000002
  Fragment main chain atoms: [35, 20, 39, 32]
  Fragment all atoms: [35, 53, 54, 100, 20, 15, 86, 23, 39, 32, 50]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1048
  Fragment main chain atoms: [4, 16]
  Fragment all atoms: [4, 64, 65, 66, 16]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 68.0969
  Fragment main chain atoms: [5, 17]
  Fragment all atoms: [5, 67, 68, 69, 17]
  

• C₅H₈
  Fragment probability: 0.40
  Fragment mass: 81.09239999999998
  Fragment main chain atoms: [5, 17, 25]
  Fragment all atoms: [5, 67, 68, 69, 17, 8, 76, 77, 1, 56, 57, 58, 25]
  

• C₆H₈N₂O₁
  Fragment probability: 0.36
  Fragment mass: 96.107
  Fragment main chain atoms: [5, 17, 25, 32]
  Fragment all atoms: [5, 67, 68, 69, 17, 8, 76, 77, 1, 56, 57, 58, 25, 41, 32, 50, 39]
  

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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