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

Submission ID: 4J9
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:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [35, 30, 25, 20, 76, 40, 114, 69, 136, 64, 109, 131, 59, 104, 126]
  Fragment all atoms: [35, 30, 25, 20, 99, 9, 89, 90, 57, 124, 76, 40, 119, 71, 114, 69, 136, 64, 109, 131, 59, 104, 126]
  

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [34, 29, 24, 19, 75, 39, 113, 68, 135, 63, 108, 130, 58, 103, 125]
  Fragment all atoms: [34, 29, 24, 19, 98, 8, 87, 88, 56, 123, 75, 39, 118, 70, 113, 68, 135, 63, 108, 130, 58, 103, 125]
  

• C₈H₁₁N₂O₄
  Fragment probability: 1.00
  Fragment mass: 186.16490000000005
  Fragment main chain atoms: [16, 72, 36, 31, 26, 21, 65, 110, 132, 60, 105, 127]
  Fragment all atoms: [16, 95, 5, 81, 82, 53, 120, 72, 36, 115, 14, 3, 79, 43, 31, 26, 21, 100, 49, 65, 110, 132, 60, 105, 127]
  

• C₆H₁₀N₂O₄
  Fragment probability: 1.00
  Fragment mass: 174.15420000000006
  Fragment main chain atoms: [18, 74, 38, 33, 28, 23, 67, 112, 134, 62, 107, 129]
  Fragment all atoms: [18, 97, 7, 85, 86, 55, 122, 74, 38, 117, 52, 33, 28, 23, 102, 51, 67, 112, 134, 62, 107, 129]
  

• C₈H₁₁N₂O₄
  Fragment probability: 1.00
  Fragment mass: 186.16490000000005
  Fragment main chain atoms: [32, 27, 22, 17, 73, 37, 66, 111, 133, 61, 106, 128]
  Fragment all atoms: [32, 27, 22, 101, 50, 17, 96, 6, 83, 84, 54, 121, 73, 37, 116, 15, 4, 80, 44, 66, 111, 133, 61, 106, 128]
  

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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