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

Submission ID: 3B7
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [15, 9, 60, 34, 22, 27, 88, 45, 118, 95, 52, 125]
  Fragment all atoms: [15, 9, 82, 3, 72, 73, 39, 112, 60, 34, 107, 66, 22, 27, 100, 64, 88, 45, 118, 95, 52, 125]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [25, 35, 61, 12, 18, 30, 98, 55, 128, 48, 91, 121]
  Fragment all atoms: [25, 35, 108, 65, 61, 12, 85, 6, 78, 79, 42, 115, 18, 30, 103, 67, 98, 55, 128, 48, 91, 121]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [23, 33, 59, 10, 16, 28, 96, 53, 126, 46, 89, 119]
  Fragment all atoms: [23, 33, 106, 63, 59, 10, 83, 4, 74, 75, 40, 113, 16, 28, 101, 65, 96, 53, 126, 46, 89, 119]
  

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [21, 31, 57, 8, 14, 26, 94, 51, 124, 104, 56, 129, 44, 87, 117]
  Fragment all atoms: [21, 31, 57, 8, 81, 2, 70, 71, 38, 111, 14, 26, 99, 63, 94, 51, 124, 104, 56, 129, 44, 87, 117]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [17, 11, 62, 36, 24, 29, 90, 47, 120, 97, 54, 127]
  Fragment all atoms: [17, 11, 84, 5, 76, 77, 41, 114, 62, 36, 109, 67, 24, 29, 102, 66, 90, 47, 120, 97, 54, 127]
  

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [13, 19, 20, 32, 58, 7, 86, 43, 116, 49, 92, 122, 50, 93, 123]
  Fragment all atoms: [13, 19, 20, 32, 105, 64, 58, 7, 80, 1, 68, 69, 37, 110, 86, 43, 116, 49, 92, 122, 50, 93, 123]
  

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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