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

Submission ID: 2NV
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₄H₉O₂
  Fragment probability: 0.69
  Fragment mass: 89.11269999999999
  Fragment main chain atoms: [3, 15, 4]
  Fragment all atoms: [3, 26, 27, 1, 20, 21, 22, 15, 4, 28, 29, 5, 30, 31, 16]
  

• C₆H₁₃O₃
  Fragment probability: 0.71
  Fragment mass: 133.1651
  Fragment main chain atoms: [3, 15, 4, 5, 16, 6]
  Fragment all atoms: [3, 26, 27, 1, 20, 21, 22, 15, 4, 28, 29, 5, 30, 31, 16, 6, 32, 33, 7, 34, 35, 17]
  

• C₈H₁₇O₄
  Fragment probability: 0.72
  Fragment mass: 177.2175
  Fragment main chain atoms: [3, 15, 4, 5, 16, 6, 7, 17, 8]
  Fragment all atoms: [3, 26, 27, 1, 20, 21, 22, 15, 4, 28, 29, 5, 30, 31, 16, 6, 32, 33, 7, 34, 35, 17, 8, 36, 37, 9, 38, 39, 18]
  

• C₁₀H₂₁O₅
  Fragment probability: 0.72
  Fragment mass: 221.26990000000004
  Fragment main chain atoms: [3, 15, 4, 5, 16, 6, 7, 17, 8, 9, 18, 10]
  Fragment all atoms: [3, 26, 27, 1, 20, 21, 22, 15, 4, 28, 29, 5, 30, 31, 16, 6, 32, 33, 7, 34, 35, 17, 8, 36, 37, 9, 38, 39, 18, 10, 40, 41, 11, 42, 43, 19]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [4, 5, 16, 6]
  Fragment all atoms: [4, 28, 29, 15, 5, 30, 31, 16, 6, 32, 33, 7, 34, 35, 17]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [4, 5, 16, 6, 7, 17, 8]
  Fragment all atoms: [4, 28, 29, 15, 5, 30, 31, 16, 6, 32, 33, 7, 34, 35, 17, 8, 36, 37, 9, 38, 39, 18]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [4, 5, 16, 6, 7, 17, 8, 9, 18, 10]
  Fragment all atoms: [4, 28, 29, 15, 5, 30, 31, 16, 6, 32, 33, 7, 34, 35, 17, 8, 36, 37, 9, 38, 39, 18, 10, 40, 41, 11, 42, 43, 19]
  

• C₁₁H₂₂N₁O₅
  Fragment probability: 0.70
  Fragment mass: 235.27660000000006
  Fragment main chain atoms: [4, 5, 16, 6, 7, 17, 8, 9, 18, 10, 11, 19, 12]
  Fragment all atoms: [4, 28, 29, 15, 5, 30, 31, 16, 6, 32, 33, 7, 34, 35, 17, 8, 36, 37, 9, 38, 39, 18, 10, 40, 41, 11, 42, 43, 19, 12, 44, 45, 13, 46, 2, 23, 24, 25, 14]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [6, 7, 17, 8]
  Fragment all atoms: [6, 32, 33, 16, 7, 34, 35, 17, 8, 36, 37, 9, 38, 39, 18]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [6, 7, 17, 8, 9, 18, 10]
  Fragment all atoms: [6, 32, 33, 16, 7, 34, 35, 17, 8, 36, 37, 9, 38, 39, 18, 10, 40, 41, 11, 42, 43, 19]
  

• C₉H₁₈N₁O₄
  Fragment probability: 0.68
  Fragment mass: 191.22420000000002
  Fragment main chain atoms: [6, 7, 17, 8, 9, 18, 10, 11, 19, 12]
  Fragment all atoms: [6, 32, 33, 16, 7, 34, 35, 17, 8, 36, 37, 9, 38, 39, 18, 10, 40, 41, 11, 42, 43, 19, 12, 44, 45, 13, 46, 2, 23, 24, 25, 14]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [8, 9, 18, 10]
  Fragment all atoms: [8, 36, 37, 17, 9, 38, 39, 18, 10, 40, 41, 11, 42, 43, 19]
  

• C₇H₁₄N₁O₃
  Fragment probability: 0.67
  Fragment mass: 147.1718
  Fragment main chain atoms: [8, 9, 18, 10, 11, 19, 12]
  Fragment all atoms: [8, 36, 37, 17, 9, 38, 39, 18, 10, 40, 41, 11, 42, 43, 19, 12, 44, 45, 13, 46, 2, 23, 24, 25, 14]
  

• C₅H₁₀N₁O₂
  Fragment probability: 0.64
  Fragment mass: 103.1194
  Fragment main chain atoms: [10, 11, 19, 12]
  Fragment all atoms: [10, 40, 41, 18, 11, 42, 43, 19, 12, 44, 45, 13, 46, 2, 23, 24, 25, 14]
  

• C₃H₆N₁O₁
  Fragment probability: 0.57
  Fragment mass: 74.1014
  Fragment main chain atoms: [12, 13, 2]
  Fragment all atoms: [12, 44, 45, 19, 13, 46, 14, 2, 23, 24, 25]
  

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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