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

Submission ID: ABC
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.84

List of identified carbohydrate fragments:

• C₆H₁₁O₅
  Fragment probability: 1.00
  Fragment mass: 163.14810000000006
  Fragment main chain atoms: [21, 24, 33, 56, 10, 29, 47, 93, 119, 50, 96, 122, 55, 105, 127]
  Fragment all atoms: [21, 24, 33, 56, 10, 83, 3, 71, 72, 73, 29, 101, 61, 47, 93, 119, 50, 96, 122, 55, 105, 127]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [22, 27, 36, 59, 13, 31, 48, 94, 120, 53, 99, 125]
  Fragment all atoms: [22, 27, 36, 108, 61, 59, 13, 85, 6, 77, 78, 40, 112, 31, 103, 63, 48, 94, 120, 53, 99, 125]
  

• C₆H₁₁O₅
  Fragment probability: 1.00
  Fragment mass: 163.14810000000003
  Fragment main chain atoms: [26, 19, 16, 9, 58, 35, 52, 98, 124, 45, 91, 117, 42, 88, 114]
  Fragment all atoms: [26, 19, 16, 9, 82, 2, 68, 69, 70, 58, 35, 107, 64, 52, 98, 124, 45, 91, 117, 42, 88, 114]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [28, 23, 32, 14, 60, 37, 54, 100, 126, 49, 95, 121]
  Fragment all atoms: [28, 23, 32, 104, 64, 14, 86, 7, 79, 80, 41, 113, 60, 37, 109, 62, 54, 100, 126, 49, 95, 121]
  

• C₆H₁₀N₁O₄
  Fragment probability: 1.00
  Fragment mass: 161.15540000000007
  Fragment main chain atoms: [57, 34, 25, 18, 15, 8, 51, 97, 123, 44, 90, 116]
  Fragment all atoms: [57, 34, 106, 63, 25, 18, 15, 87, 38, 8, 81, 1, 65, 66, 67, 51, 97, 123, 44, 90, 116]
  

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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