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

Submission ID: BKM
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.93
• Compound probability: 0.66

List of identified carbohydrate fragments:

• C₈H₈O₃
  Fragment probability: 0.44
  Fragment mass: 113.0912
  Fragment main chain atoms: [31, 29, 38]
  Fragment all atoms: [31, 22, 33, 7, 32, 62, 63, 64, 42, 43, 96, 29, 91, 17, 82, 83, 30, 38, 94]
  

• C₈H₈O₅
  Fragment probability: 0.56
  Fragment mass: 157.10070000000002
  Fragment main chain atoms: [30, 17, 29, 31, 33]
  Fragment all atoms: [30, 39, 44, 17, 82, 83, 29, 91, 38, 94, 31, 22, 7, 32, 62, 63, 64, 33, 42, 43, 96]
  

• C₈H₁₂O₂
  Fragment probability: 0.50
  Fragment mass: 83.10820000000001
  Fragment main chain atoms: [30, 44, 23, 8]
  Fragment all atoms: [30, 17, 82, 83, 29, 91, 39, 44, 23, 88, 20, 86, 5, 27, 56, 57, 58, 90, 8, 65, 66, 67]
  

• C₄H₄O₃
  Fragment probability: 0.62
  Fragment mass: 157.10070000000002
  Fragment main chain atoms: [30, 17, 29, 31]
  Fragment all atoms: [30, 39, 44, 17, 82, 83, 29, 91, 38, 94, 31]
  

• C₇H₉O₅
  Fragment probability: 0.68
  Fragment mass: 159.11650000000003
  Fragment main chain atoms: [32, 22, 31, 33]
  Fragment all atoms: [32, 40, 41, 95, 22, 7, 62, 63, 64, 31, 29, 91, 17, 82, 83, 38, 94, 33, 42, 43, 96]
  

• C₆H₅O₂
  Fragment probability: 0.38
  Fragment mass: 84.07320000000001
  Fragment main chain atoms: [32, 22, 7]
  Fragment all atoms: [32, 40, 41, 95, 22, 31, 29, 33, 91, 7, 62, 63, 64]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 84.07320000000001
  Fragment main chain atoms: [32, 22]
  Fragment all atoms: [32, 40, 41, 95, 22]
  

• C₄H₄O₂
  Fragment probability: 0.50
  Fragment mass: 142.10920000000002
  Fragment main chain atoms: [32, 22, 31]
  Fragment all atoms: [32, 40, 41, 95, 22, 7, 62, 63, 64, 31]
  

• C₅H₅O₃
  Fragment probability: 0.55
  Fragment mass: 159.11650000000003
  Fragment main chain atoms: [33, 31, 22]
  Fragment all atoms: [33, 42, 43, 96, 31, 29, 91, 17, 82, 83, 38, 94, 22]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 82.05740000000002
  Fragment main chain atoms: [33, 31]
  Fragment all atoms: [33, 42, 43, 96, 31]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 51.0665
  Fragment main chain atoms: [7, 22]
  Fragment all atoms: [7, 62, 63, 64, 22]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 39.0558
  Fragment main chain atoms: [1, 9]
  Fragment all atoms: [1, 45, 46, 9, 68]
  

• C₇H₇O₁
  Fragment probability: 0.32
  Fragment mass: 51.0665
  Fragment main chain atoms: [15, 25]
  Fragment all atoms: [15, 79, 24, 10, 9, 69, 70, 68, 25, 14, 77, 78, 19, 85, 34]
  

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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