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

Submission ID: B2B
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.93
• Compound probability: 0.63

List of identified carbohydrate fragments:

• C₈H₈O₃
  Fragment probability: 0.44
  Fragment mass: 113.0912
  Fragment main chain atoms: [32, 29, 38]
  Fragment all atoms: [32, 23, 34, 6, 33, 62, 63, 64, 44, 45, 100, 29, 94, 18, 85, 86, 31, 38, 97]
  

• C₃H₃O₂
  Fragment probability: 0.58
  Fragment mass: 83.06530000000001
  Fragment main chain atoms: [30, 15, 13]
  Fragment all atoms: [30, 39, 40, 98, 15, 80, 13, 77]
  

• C₄H₃O₂
  Fragment probability: 0.44
  Fragment mass: 71.05460000000001
  Fragment main chain atoms: [30, 15]
  Fragment all atoms: [30, 39, 40, 98, 15, 80, 13, 77, 25]
  

• C₈H₈O₅
  Fragment probability: 0.56
  Fragment mass: 157.10070000000002
  Fragment main chain atoms: [31, 18, 29, 32, 34]
  Fragment all atoms: [31, 41, 46, 18, 85, 86, 29, 94, 38, 97, 32, 23, 6, 33, 62, 63, 64, 34, 44, 45, 100]
  

• C₈H₁₂O₂
  Fragment probability: 0.50
  Fragment mass: 83.10820000000001
  Fragment main chain atoms: [31, 46, 24, 7]
  Fragment all atoms: [31, 18, 85, 86, 29, 94, 41, 46, 24, 91, 21, 89, 4, 27, 56, 57, 58, 93, 7, 65, 66, 67]
  

• C₄H₄O₃
  Fragment probability: 0.62
  Fragment mass: 157.10070000000002
  Fragment main chain atoms: [31, 18, 29, 32]
  Fragment all atoms: [31, 41, 46, 18, 85, 86, 29, 94, 38, 97, 32]
  

• C₇H₉O₅
  Fragment probability: 0.68
  Fragment mass: 159.11650000000003
  Fragment main chain atoms: [33, 23, 32, 34]
  Fragment all atoms: [33, 42, 43, 99, 23, 6, 62, 63, 64, 32, 29, 94, 18, 85, 86, 38, 97, 34, 44, 45, 100]
  

• C₆H₅O₂
  Fragment probability: 0.38
  Fragment mass: 84.07320000000001
  Fragment main chain atoms: [33, 23, 6]
  Fragment all atoms: [33, 42, 43, 99, 23, 32, 29, 34, 94, 6, 62, 63, 64]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 84.07320000000001
  Fragment main chain atoms: [33, 23]
  Fragment all atoms: [33, 42, 43, 99, 23]
  

• C₄H₄O₂
  Fragment probability: 0.50
  Fragment mass: 142.10920000000002
  Fragment main chain atoms: [33, 23, 32]
  Fragment all atoms: [33, 42, 43, 99, 23, 6, 62, 63, 64, 32]
  

• C₅H₅O₃
  Fragment probability: 0.55
  Fragment mass: 159.11650000000003
  Fragment main chain atoms: [34, 32, 23]
  Fragment all atoms: [34, 44, 45, 100, 32, 29, 94, 18, 85, 86, 38, 97, 23]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 99.06470000000002
  Fragment main chain atoms: [34, 32]
  Fragment all atoms: [34, 44, 45, 100, 32]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 84.0732
  Fragment main chain atoms: [6, 23]
  Fragment all atoms: [6, 62, 63, 64, 23]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 66.1009
  Fragment main chain atoms: [11, 25]
  Fragment all atoms: [11, 74, 9, 70, 71, 10, 72, 73, 25]
  

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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