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

Submission ID: NTO
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.64

List of identified carbohydrate fragments:

• C₆H₈O₇
  Fragment probability: 1.00
  Fragment mass: 192.12320000000005
  Fragment main chain atoms: [15, 14, 20, 23, 80, 30, 39, 111, 133, 38, 110, 132]
  Fragment all atoms: [15, 14, 20, 116, 78, 23, 119, 25, 41, 42, 135, 80, 30, 124, 77, 39, 111, 133, 38, 110, 132]
  

• C₆H₇O₇
  Fragment probability: 1.00
  Fragment mass: 191.11530000000005
  Fragment main chain atoms: [22, 16, 21, 24, 81, 31, 40, 112, 134]
  Fragment all atoms: [22, 118, 83, 16, 21, 117, 79, 24, 120, 26, 43, 44, 136, 81, 31, 125, 76, 40, 112, 134]
  

• C₆H₉N₁O₅
  Fragment probability: 1.00
  Fragment mass: 176.14690000000004
  Fragment main chain atoms: [8, 12, 11, 5, 73, 28, 36, 108, 130, 107, 35, 129]
  Fragment all atoms: [8, 104, 32, 12, 11, 5, 101, 2, 95, 96, 70, 73, 28, 122, 78, 36, 108, 130, 107, 35, 129]
  

• C₆H₇N₁O₅
  Fragment probability: 1.00
  Fragment mass: 174.13110000000003
  Fragment main chain atoms: [10, 19, 18, 7, 75, 29]
  Fragment all atoms: [10, 106, 34, 19, 115, 82, 18, 114, 77, 7, 103, 4, 99, 100, 72, 75, 29, 123, 79]
  

• C₆H₈N₁O₅
  Fragment probability: 1.00
  Fragment mass: 175.139
  Fragment main chain atoms: [9, 13, 17, 6, 74, 27, 37, 109, 131]
  Fragment all atoms: [9, 105, 33, 13, 17, 113, 76, 6, 102, 3, 97, 98, 71, 74, 27, 121, 69, 37, 109, 131]
  

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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