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

Submission ID: HG9
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 0.60

List of identified carbohydrate fragments:

• C₈H₁₈N₁O₆
  Fragment probability: 0.76
  Fragment mass: 252.24100000000013
  Fragment main chain atoms: [10, 9, 18, 11, 13, 16, 17, 14, 12]
  Fragment all atoms: [10, 45, 46, 19, 55, 9, 43, 44, 18, 11, 47, 48, 13, 51, 21, 57, 16, 53, 24, 59, 17, 54, 25, 60, 14, 52, 22, 58, 12, 49, 50, 20, 56]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 144.1481
  Fragment main chain atoms: [10, 9, 18, 11, 13]
  Fragment all atoms: [10, 45, 46, 19, 55, 9, 43, 44, 18, 11, 47, 48, 13, 51, 21, 57]
  

• C₅H₁₁N₁O₃
  Fragment probability: 0.68
  Fragment mass: 174.174
  Fragment main chain atoms: [10, 9, 18, 11, 13, 16]
  Fragment all atoms: [10, 45, 46, 19, 55, 9, 43, 44, 18, 11, 47, 48, 13, 51, 21, 57, 16, 53, 24, 59]
  

• C₆H₁₃N₁O₄
  Fragment probability: 0.73
  Fragment mass: 204.19990000000004
  Fragment main chain atoms: [10, 9, 18, 11, 13, 16, 17]
  Fragment all atoms: [10, 45, 46, 19, 55, 9, 43, 44, 18, 11, 47, 48, 13, 51, 21, 57, 16, 53, 24, 59, 17, 54, 25, 60]
  

• C₆H₁₃N₁O₅
  Fragment probability: 0.81
  Fragment mass: 162.16330000000002
  Fragment main chain atoms: [12, 14, 17, 16, 13]
  Fragment all atoms: [12, 49, 50, 20, 56, 14, 52, 22, 58, 17, 54, 25, 60, 16, 53, 24, 59, 13, 51, 11, 47, 48, 18, 21, 57]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [12, 14]
  Fragment all atoms: [12, 49, 50, 20, 56, 14, 52, 22, 58]
  

• C₆H₁₃O₅
  Fragment probability: 0.88
  Fragment mass: 134.13010000000003
  Fragment main chain atoms: [12, 14, 17, 16]
  Fragment all atoms: [12, 49, 50, 20, 56, 14, 52, 22, 58, 17, 54, 25, 60, 16, 53, 13, 51, 11, 47, 48, 21, 57, 24, 59]
  

• C₅H₁₀O₄
  Fragment probability: 0.90
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [12, 14, 17]
  Fragment all atoms: [12, 49, 50, 20, 56, 14, 52, 22, 58, 17, 54, 16, 53, 13, 51, 24, 59, 25, 60]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 84.0963
  Fragment main chain atoms: [13, 16]
  Fragment all atoms: [13, 51, 11, 47, 48, 18, 21, 57, 16, 53, 24, 59]
  

• C₄H₈N₁O₃
  Fragment probability: 0.78
  Fragment mass: 114.12220000000002
  Fragment main chain atoms: [13, 16, 17]
  Fragment all atoms: [13, 51, 11, 47, 48, 18, 21, 57, 16, 53, 24, 59, 17, 54, 25, 60]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 86.08900000000001
  Fragment main chain atoms: [16, 17]
  Fragment all atoms: [16, 53, 13, 51, 11, 47, 48, 21, 57, 24, 59, 17, 54, 25, 60]
  

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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