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

Submission ID: BEG
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.74
• Compound probability: 0.45

List of identified carbohydrate fragments:

• C₁₄H₁₄N₂O₅
  Fragment probability: 0.40
  Fragment mass: 210.183
  Fragment main chain atoms: [22, 46, 33, 21, 32, 36, 47, 23]
  Fragment all atoms: [22, 72, 73, 24, 11, 12, 58, 59, 46, 33, 79, 37, 44, 39, 21, 70, 71, 32, 78, 43, 87, 36, 82, 38, 45, 40, 47, 23, 74, 75, 25, 13, 14, 60, 61]
  

• C₈H₉N₁O₃
  Fragment probability: 0.44
  Fragment mass: 139.1284
  Fragment main chain atoms: [22, 46, 33, 21, 32]
  Fragment all atoms: [22, 72, 73, 24, 11, 12, 58, 59, 46, 33, 79, 37, 44, 39, 21, 70, 71, 32, 78, 43, 87]
  

• C₁₀H₁₀N₂O₅
  Fragment probability: 0.45
  Fragment mass: 168.1464
  Fragment main chain atoms: [22, 46, 33, 21, 32, 36]
  Fragment all atoms: [22, 72, 73, 24, 11, 12, 58, 59, 46, 33, 79, 37, 44, 39, 21, 70, 71, 32, 78, 43, 87, 36, 82, 38, 45, 40, 47]
  

• C₈H₈N₁O₂
  Fragment probability: 0.35
  Fragment mass: 97.09179999999999
  Fragment main chain atoms: [22, 46, 33, 37]
  Fragment all atoms: [22, 72, 73, 24, 11, 12, 58, 59, 46, 33, 79, 21, 70, 71, 32, 78, 37, 44, 39]
  

• C₉H₁₀N₁O₃
  Fragment probability: 0.42
  Fragment mass: 110.1104
  Fragment main chain atoms: [23, 47, 36, 32]
  Fragment all atoms: [23, 74, 75, 25, 13, 14, 60, 61, 47, 36, 82, 38, 45, 40, 32, 78, 21, 70, 71, 33, 79, 43, 87]
  

• C₁₀H₁₀N₂O₅
  Fragment probability: 0.45
  Fragment mass: 184.14580000000004
  Fragment main chain atoms: [23, 47, 36, 32, 21, 33, 37]
  Fragment all atoms: [23, 74, 75, 25, 13, 14, 60, 61, 47, 36, 82, 38, 45, 40, 32, 78, 43, 87, 21, 70, 71, 33, 79, 46, 37, 44, 39]
  

• C₈H₉N₁O₃
  Fragment probability: 0.44
  Fragment mass: 113.0912
  Fragment main chain atoms: [23, 47, 36, 38]
  Fragment all atoms: [23, 74, 75, 25, 13, 14, 60, 61, 47, 36, 82, 32, 78, 21, 70, 71, 43, 87, 38, 45, 40]
  

• C₅H₆N₁O₃
  Fragment probability: 0.55
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [32, 36]
  Fragment all atoms: [32, 78, 21, 70, 71, 33, 79, 43, 87, 36, 82, 38, 45, 40, 47]
  

• C₄H₅N₁O₃
  Fragment probability: 0.61
  Fragment mass: 113.0912
  Fragment main chain atoms: [32, 21, 33, 37]
  Fragment all atoms: [32, 78, 43, 87, 21, 70, 71, 33, 79, 46, 37, 44, 39]
  

• C₆H₆N₂O₅
  Fragment probability: 0.57
  Fragment mass: 142.10920000000002
  Fragment main chain atoms: [36, 32, 21, 33, 37]
  Fragment all atoms: [36, 82, 38, 45, 40, 47, 32, 78, 43, 87, 21, 70, 71, 33, 79, 46, 37, 44, 39]
  

• C₂H₁N₁O₂
  Fragment probability: 0.74
  Fragment mass: 71.0546
  Fragment main chain atoms: [36, 38]
  Fragment all atoms: [36, 82, 47, 38, 45, 40]
  

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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