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

Submission ID: 78F
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.65
• Compound probability: 0.89

List of identified carbohydrate fragments:

• C₇H₉O₁
  Fragment probability: 0.39
  Fragment mass: 99.10759999999999
  Fragment main chain atoms: [11, 17, 26]
  Fragment all atoms: [11, 50, 7, 43, 5, 41, 17, 58, 14, 55, 1, 18, 29, 30, 31, 59, 26]
  

• C₆H₈N₁O₂
  Fragment probability: 0.46
  Fragment mass: 84.09630000000001
  Fragment main chain atoms: [13, 28, 20]
  Fragment all atoms: [13, 53, 54, 8, 44, 45, 6, 42, 28, 20, 16, 57, 10, 48, 49, 22, 25]
  

• C₃H₅O₁
  Fragment probability: 0.58
  Fragment mass: 70.0896
  Fragment main chain atoms: [13, 8, 6]
  Fragment all atoms: [13, 53, 54, 28, 8, 44, 45, 6, 42]
  

• C₅H₇O₃
  Fragment probability: 0.65
  Fragment mass: 102.08840000000001
  Fragment main chain atoms: [19, 15, 2]
  Fragment all atoms: [19, 23, 24, 62, 15, 56, 18, 59, 14, 55, 27, 2, 32, 33, 34]
  

• C₁₀H₁₆O₄
  Fragment probability: 0.60
  Fragment mass: 187.21240000000003
  Fragment main chain atoms: [19, 15, 18, 14, 17, 26, 3]
  Fragment all atoms: [19, 23, 24, 62, 15, 56, 2, 32, 33, 34, 18, 59, 27, 14, 55, 1, 29, 30, 31, 17, 58, 11, 50, 7, 43, 26, 3, 35, 36, 37]
  

• C₈H₁₄O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [19, 15, 18, 27, 4]
  Fragment all atoms: [19, 23, 24, 62, 15, 56, 2, 32, 33, 34, 18, 59, 14, 55, 1, 17, 29, 30, 31, 58, 27, 4, 38, 39, 40]
  

• C₁₁H₁₈O₂
  Fragment probability: 0.50
  Fragment mass: 142.19500000000002
  Fragment main chain atoms: [3, 26, 17, 14, 18, 27, 4]
  Fragment all atoms: [3, 35, 36, 37, 26, 17, 58, 11, 50, 7, 43, 14, 55, 1, 29, 30, 31, 18, 59, 15, 56, 2, 19, 32, 33, 34, 27, 4, 38, 39, 40]
  

• C₆H₁₀O₁
  Fragment probability: 0.50
  Fragment mass: 83.10820000000001
  Fragment main chain atoms: [3, 26, 17, 11]
  Fragment all atoms: [3, 35, 36, 37, 26, 17, 58, 14, 55, 1, 18, 29, 30, 31, 59, 11, 50]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 53.0823
  Fragment main chain atoms: [5, 6]
  Fragment all atoms: [5, 41, 7, 43, 11, 50, 6, 42, 8, 44, 45, 13, 53, 54]
  

• C₆H₆O₁
  Fragment probability: 0.33
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [7, 11]
  Fragment all atoms: [7, 43, 5, 41, 6, 42, 11, 50, 17, 58, 14, 55, 26]
  

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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