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

Submission ID: SI3
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:

• C₉H₁₅N₁O₈
  Fragment probability: 0.82
  Fragment mass: 266.2246000000001
  Fragment main chain atoms: [3, 7, 9, 10, 8, 5, 2, 6, 11]
  Fragment all atoms: [3, 27, 28, 13, 35, 7, 30, 17, 37, 9, 32, 18, 38, 10, 33, 19, 39, 8, 31, 12, 5, 29, 15, 36, 2, 25, 26, 6, 16, 11, 20, 21, 40]
  

• C₉H₁₇N₁O₆
  Fragment probability: 0.76
  Fragment mass: 222.21510000000004
  Fragment main chain atoms: [3, 7, 9, 10, 8, 12, 4, 1]
  Fragment all atoms: [3, 27, 28, 13, 35, 7, 30, 17, 37, 9, 32, 18, 38, 10, 33, 19, 39, 8, 31, 5, 29, 2, 25, 26, 15, 36, 12, 4, 14, 1, 22, 23, 24]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [3, 7, 9]
  Fragment all atoms: [3, 27, 28, 13, 35, 7, 30, 17, 37, 9, 32, 18, 38]
  

• C₆H₁₁N₁O₄
  Fragment probability: 0.73
  Fragment mass: 132.13740000000004
  Fragment main chain atoms: [3, 7, 9, 10]
  Fragment all atoms: [3, 27, 28, 13, 35, 7, 30, 17, 37, 9, 32, 18, 38, 10, 33, 8, 31, 5, 29, 12, 19, 39]
  

• C₈H₁₄N₁O₆
  Fragment probability: 0.76
  Fragment mass: 250.2252000000001
  Fragment main chain atoms: [3, 7, 9, 10, 8, 5, 2, 6]
  Fragment all atoms: [3, 27, 28, 13, 35, 7, 30, 17, 37, 9, 32, 18, 38, 10, 33, 19, 39, 8, 31, 12, 5, 29, 15, 36, 2, 25, 26, 6, 16]
  

• C₉H₁₂N₁O₆
  Fragment probability: 0.63
  Fragment mass: 218.1835
  Fragment main chain atoms: [11, 6, 2, 5, 8, 12, 4, 1]
  Fragment all atoms: [11, 20, 21, 40, 6, 16, 2, 25, 26, 5, 29, 15, 36, 8, 31, 10, 33, 9, 32, 19, 39, 12, 4, 14, 1, 22, 23, 24]
  

• C₉H₁₄N₁O₇
  Fragment probability: 0.74
  Fragment mass: 218.18350000000007
  Fragment main chain atoms: [11, 6, 2, 5, 8, 10, 9]
  Fragment all atoms: [11, 20, 21, 40, 6, 16, 2, 25, 26, 5, 29, 15, 36, 8, 31, 12, 10, 33, 19, 39, 9, 32, 7, 30, 3, 27, 28, 17, 37, 18, 38]
  

• C₆H₈N₁O₅
  Fragment probability: 0.69
  Fragment mass: 188.15760000000003
  Fragment main chain atoms: [11, 6, 2, 5, 8, 10]
  Fragment all atoms: [11, 20, 21, 40, 6, 16, 2, 25, 26, 5, 29, 15, 36, 8, 31, 12, 10, 33, 19, 39]
  

• C₄H₄O₃
  Fragment probability: 0.62
  Fragment mass: 71.05460000000001
  Fragment main chain atoms: [11, 6]
  Fragment all atoms: [11, 20, 21, 40, 6, 2, 25, 26, 5, 29, 16]
  

• C₉H₁₆N₁O₅
  Fragment probability: 0.68
  Fragment mass: 174.17400000000006
  Fragment main chain atoms: [1, 4, 12, 8, 10, 9]
  Fragment all atoms: [1, 22, 23, 24, 4, 14, 12, 8, 31, 5, 29, 2, 25, 26, 15, 36, 10, 33, 19, 39, 9, 32, 7, 30, 3, 27, 28, 17, 37, 18, 38]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 144.14810000000003
  Fragment main chain atoms: [1, 4, 12, 8, 10]
  Fragment all atoms: [1, 22, 23, 24, 4, 14, 12, 8, 31, 5, 29, 2, 25, 26, 15, 36, 10, 33, 19, 39]
  

• C₈H₁₁N₁O₄
  Fragment probability: 0.56
  Fragment mass: 202.18410000000006
  Fragment main chain atoms: [1, 4, 12, 8, 5, 2, 6]
  Fragment all atoms: [1, 22, 23, 24, 4, 14, 12, 8, 31, 10, 33, 9, 32, 19, 39, 5, 29, 15, 36, 2, 25, 26, 6, 16]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 84.09630000000001
  Fragment main chain atoms: [9, 10]
  Fragment all atoms: [9, 32, 7, 30, 3, 27, 28, 17, 37, 18, 38, 10, 33, 8, 31, 5, 29, 12, 19, 39]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 202.18410000000006
  Fragment main chain atoms: [9, 10, 8, 5, 2, 6]
  Fragment all atoms: [9, 32, 7, 30, 3, 27, 28, 17, 37, 18, 38, 10, 33, 19, 39, 8, 31, 12, 5, 29, 15, 36, 2, 25, 26, 6, 16]
  

• C₅H₇N₁O₃
  Fragment probability: 0.59
  Fragment mass: 172.15820000000002
  Fragment main chain atoms: [10, 8, 5, 2, 6]
  Fragment all atoms: [10, 33, 19, 39, 8, 31, 12, 5, 29, 15, 36, 2, 25, 26, 6, 16]
  

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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