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

Submission ID: 5MM
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.62

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 0.99
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [2, 4, 6, 7, 5, 3]
  Fragment all atoms: [2, 25, 26, 18, 4, 29, 8, 33, 6, 31, 9, 34, 7, 32, 10, 35, 5, 30, 17, 3, 27, 28, 19]
  

• C₇H₁₄O₆
  Fragment probability: 0.93
  Fragment mass: 194.1819
  Fragment main chain atoms: [2, 4, 6, 7, 5, 17, 1]
  Fragment all atoms: [2, 25, 26, 18, 4, 29, 8, 33, 6, 31, 9, 34, 7, 32, 10, 35, 5, 30, 3, 27, 28, 19, 17, 1, 22, 23, 24]
  

• C₄H₈O₄
  Fragment probability: 1.00
  Fragment mass: 132.11430000000001
  Fragment main chain atoms: [2, 4, 6, 7]
  Fragment all atoms: [2, 25, 26, 18, 4, 29, 8, 33, 6, 31, 9, 34, 7, 32, 10, 35]
  

• C₅H₉O₃
  Fragment probability: 0.75
  Fragment mass: 104.1042
  Fragment main chain atoms: [3, 5, 17, 1]
  Fragment all atoms: [3, 27, 28, 19, 5, 30, 7, 32, 6, 31, 10, 35, 17, 1, 22, 23, 24]
  

• C₂H₃O₂
  Fragment probability: 0.97
  Fragment mass: 73.0704
  Fragment main chain atoms: [3, 5]
  Fragment all atoms: [3, 27, 28, 19, 5, 30, 17]
  

• C₆H₁₁O₅
  Fragment probability: 0.88
  Fragment mass: 132.11430000000001
  Fragment main chain atoms: [3, 5, 7, 6]
  Fragment all atoms: [3, 27, 28, 19, 5, 30, 17, 7, 32, 10, 35, 6, 31, 4, 29, 2, 25, 26, 8, 33, 9, 34]
  

• C₅H₈O₄
  Fragment probability: 0.80
  Fragment mass: 102.08840000000001
  Fragment main chain atoms: [3, 5, 7]
  Fragment all atoms: [3, 27, 28, 19, 5, 30, 17, 7, 32, 6, 31, 4, 29, 9, 34, 10, 35]
  

• C₃H₆O₂
  Fragment probability: 0.83
  Fragment mass: 88.1048
  Fragment main chain atoms: [1, 17, 5]
  Fragment all atoms: [1, 22, 23, 24, 17, 5, 30, 3, 27, 28, 19]
  

• C₇H₁₄O₅
  Fragment probability: 0.86
  Fragment mass: 147.14870000000005
  Fragment main chain atoms: [1, 17, 5, 7, 6]
  Fragment all atoms: [1, 22, 23, 24, 17, 5, 30, 3, 27, 28, 19, 7, 32, 10, 35, 6, 31, 4, 29, 2, 25, 26, 8, 33, 9, 34]
  

• C₆H₁₁O₄
  Fragment probability: 0.79
  Fragment mass: 117.12280000000001
  Fragment main chain atoms: [1, 17, 5, 7]
  Fragment all atoms: [1, 22, 23, 24, 17, 5, 30, 3, 27, 28, 19, 7, 32, 6, 31, 4, 29, 9, 34, 10, 35]
  

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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