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

Submission ID: NAU
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₉H₁₇N₁O₈
  Fragment probability: 0.87
  Fragment mass: 268.2404000000001
  Fragment main chain atoms: [4, 6, 8, 9, 10, 11, 3, 2, 7]
  Fragment all atoms: [4, 29, 30, 13, 36, 6, 31, 15, 37, 8, 32, 18, 39, 9, 33, 19, 40, 10, 34, 12, 11, 20, 21, 41, 42, 3, 27, 28, 2, 25, 26, 7, 16, 17, 38]
  

• C₉H₁₇N₁O₇
  Fragment probability: 0.82
  Fragment mass: 238.21450000000007
  Fragment main chain atoms: [4, 6, 8, 9, 10, 12, 5, 1]
  Fragment all atoms: [4, 29, 30, 13, 36, 6, 31, 15, 37, 8, 32, 18, 39, 9, 33, 19, 40, 10, 34, 11, 3, 27, 28, 20, 21, 41, 42, 12, 5, 14, 1, 22, 23, 24]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [4, 6, 8]
  Fragment all atoms: [4, 29, 30, 13, 36, 6, 31, 15, 37, 8, 32, 18, 39]
  

• C₆H₁₀N₁O₄
  Fragment probability: 0.69
  Fragment mass: 132.13740000000004
  Fragment main chain atoms: [4, 6, 8, 9]
  Fragment all atoms: [4, 29, 30, 13, 36, 6, 31, 15, 37, 8, 32, 18, 39, 9, 33, 10, 34, 11, 12, 19, 40]
  

• C₉H₁₆N₁O₇
  Fragment probability: 0.79
  Fragment mass: 220.19930000000008
  Fragment main chain atoms: [7, 2, 3, 11, 10, 9, 8]
  Fragment all atoms: [7, 16, 17, 38, 2, 25, 26, 3, 27, 28, 11, 20, 21, 41, 42, 10, 34, 12, 9, 33, 19, 40, 8, 32, 6, 31, 4, 29, 30, 15, 37, 18, 39]
  

• C₆H₁₀N₁O₅
  Fragment probability: 0.77
  Fragment mass: 190.17340000000004
  Fragment main chain atoms: [7, 2, 3, 11, 10, 9]
  Fragment all atoms: [7, 16, 17, 38, 2, 25, 26, 3, 27, 28, 11, 20, 21, 41, 42, 10, 34, 12, 9, 33, 19, 40]
  

• C₉H₁₆N₁O₆
  Fragment probability: 0.74
  Fragment mass: 190.17340000000004
  Fragment main chain atoms: [1, 5, 12, 10, 9, 8]
  Fragment all atoms: [1, 22, 23, 24, 5, 14, 12, 10, 34, 11, 3, 27, 28, 20, 21, 41, 42, 9, 33, 19, 40, 8, 32, 6, 31, 4, 29, 30, 15, 37, 18, 39]
  

• C₆H₁₀N₁O₄
  Fragment probability: 0.69
  Fragment mass: 160.1475
  Fragment main chain atoms: [1, 5, 12, 10, 9]
  Fragment all atoms: [1, 22, 23, 24, 5, 14, 12, 10, 34, 11, 3, 27, 28, 20, 21, 41, 42, 9, 33, 19, 40]
  

• C₆H₉N₁O₃
  Fragment probability: 0.58
  Fragment mass: 84.09630000000001
  Fragment main chain atoms: [8, 9]
  Fragment all atoms: [8, 32, 6, 31, 4, 29, 30, 15, 37, 18, 39, 9, 33, 10, 34, 11, 12, 19, 40]
  

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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