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

Submission ID: AAO
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.85

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [21, 24, 33, 59, 12, 30, 49, 93, 121, 52, 96, 124, 57, 105, 129]
  Fragment all atoms: [21, 24, 33, 59, 12, 84, 5, 75, 76, 41, 113, 30, 102, 65, 49, 93, 121, 52, 96, 124, 57, 105, 129]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [23, 28, 37, 62, 13, 31, 51, 95, 123, 56, 100, 128]
  Fragment all atoms: [23, 28, 37, 109, 65, 62, 13, 85, 6, 77, 78, 42, 114, 31, 103, 64, 51, 95, 123, 56, 100, 128]
  

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [26, 19, 17, 11, 60, 35, 54, 98, 126, 47, 91, 119, 45, 89, 117]
  Fragment all atoms: [26, 19, 17, 11, 83, 4, 73, 74, 40, 112, 60, 35, 107, 66, 54, 98, 126, 47, 91, 119, 45, 89, 117]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [27, 22, 32, 14, 61, 36, 55, 99, 127, 50, 94, 122]
  Fragment all atoms: [27, 22, 32, 104, 66, 14, 86, 7, 79, 80, 43, 115, 61, 36, 108, 63, 55, 99, 127, 50, 94, 122]
  

• C₆H₁₀N₁O₄
  Fragment probability: 1.00
  Fragment mass: 161.15540000000007
  Fragment main chain atoms: [58, 34, 25, 18, 15, 8, 53, 97, 125, 46, 90, 118]
  Fragment all atoms: [58, 34, 106, 64, 25, 18, 15, 87, 38, 8, 81, 1, 67, 68, 69, 53, 97, 125, 46, 90, 118]
  

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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