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

Submission ID: 22H
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.83

List of identified carbohydrate fragments:

• C₆H₁₁N₁O₅
  Fragment probability: 0.81
  Fragment mass: 178.16270000000006
  Fragment main chain atoms: [3, 7, 10, 9, 8, 4]
  Fragment all atoms: [3, 31, 32, 13, 41, 7, 36, 12, 10, 39, 23, 9, 38, 16, 43, 8, 37, 15, 42, 4, 33, 34, 22]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 191.18130000000002
  Fragment main chain atoms: [3, 7, 10, 23, 5, 11]
  Fragment all atoms: [3, 31, 32, 13, 41, 7, 36, 12, 10, 39, 9, 38, 8, 37, 16, 43, 23, 5, 35, 1, 25, 26, 27, 11, 17, 18, 44]
  

• C₆H₉N₁O₃
  Fragment probability: 0.58
  Fragment mass: 131.12949999999998
  Fragment main chain atoms: [3, 7, 12, 6, 2]
  Fragment all atoms: [3, 31, 32, 13, 41, 7, 36, 10, 39, 9, 38, 23, 12, 6, 14, 2, 28, 29, 30]
  

• C₆H₁₁N₁O₄
  Fragment probability: 0.73
  Fragment mass: 131.1295
  Fragment main chain atoms: [3, 7, 10, 9]
  Fragment all atoms: [3, 31, 32, 13, 41, 7, 36, 12, 10, 39, 23, 9, 38, 8, 37, 4, 33, 34, 15, 42, 16, 43]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 102.1115
  Fragment main chain atoms: [3, 7, 10]
  Fragment all atoms: [3, 31, 32, 13, 41, 7, 36, 12, 10, 39, 23]
  

• C₉H₁₅N₁O₆
  Fragment probability: 0.71
  Fragment mass: 220.19930000000005
  Fragment main chain atoms: [4, 8, 9, 10, 23, 5, 11]
  Fragment all atoms: [4, 33, 34, 22, 8, 37, 15, 42, 9, 38, 16, 43, 10, 39, 7, 36, 3, 31, 32, 12, 23, 5, 35, 1, 25, 26, 27, 11, 17, 18, 44]
  

• C₈H₁₄N₁O₆
  Fragment probability: 0.76
  Fragment mass: 221.20720000000003
  Fragment main chain atoms: [4, 8, 9, 10, 7, 12, 6, 2]
  Fragment all atoms: [4, 33, 34, 22, 8, 37, 15, 42, 9, 38, 16, 43, 10, 39, 23, 7, 36, 3, 31, 32, 13, 41, 12, 6, 14, 2, 28, 29, 30]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 102.08840000000001
  Fragment main chain atoms: [4, 8, 9]
  Fragment all atoms: [4, 33, 34, 22, 8, 37, 15, 42, 9, 38, 16, 43]
  

• C₆H₁₀N₁O₄
  Fragment probability: 0.69
  Fragment mass: 131.12950000000004
  Fragment main chain atoms: [4, 8, 9, 10]
  Fragment all atoms: [4, 33, 34, 22, 8, 37, 15, 42, 9, 38, 16, 43, 10, 39, 7, 36, 3, 31, 32, 12, 23]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.0698
  Fragment main chain atoms: [11, 5, 1]
  Fragment all atoms: [11, 17, 18, 44, 5, 35, 23, 1, 25, 26, 27]
  

• C₁₀H₁₆N₁O₆
  Fragment probability: 0.67
  Fragment mass: 234.22580000000002
  Fragment main chain atoms: [11, 5, 23, 10, 7, 12, 6, 2]
  Fragment all atoms: [11, 17, 18, 44, 5, 35, 1, 25, 26, 27, 23, 10, 39, 9, 38, 8, 37, 16, 43, 7, 36, 3, 31, 32, 13, 41, 12, 6, 14, 2, 28, 29, 30]
  

• C₉H₁₅N₁O₅
  Fragment probability: 0.66
  Fragment mass: 173.16610000000006
  Fragment main chain atoms: [11, 5, 23, 10, 9]
  Fragment all atoms: [11, 17, 18, 44, 5, 35, 1, 25, 26, 27, 23, 10, 39, 7, 36, 3, 31, 32, 12, 9, 38, 8, 37, 4, 33, 34, 15, 42, 16, 43]
  

• C₆H₉N₁O₃
  Fragment probability: 0.58
  Fragment mass: 145.13290000000003
  Fragment main chain atoms: [11, 5, 23, 10]
  Fragment all atoms: [11, 17, 18, 44, 5, 35, 1, 25, 26, 27, 23, 10, 39, 7, 36, 3, 31, 32, 12]
  

• C₈H₁₄N₁O₅
  Fragment probability: 0.71
  Fragment mass: 174.174
  Fragment main chain atoms: [2, 6, 12, 7, 10, 9]
  Fragment all atoms: [2, 28, 29, 30, 6, 14, 12, 7, 36, 3, 31, 32, 13, 41, 10, 39, 23, 9, 38, 8, 37, 4, 33, 34, 15, 42, 16, 43]
  

• C₅H₈N₁O₃
  Fragment probability: 0.64
  Fragment mass: 145.15600000000003
  Fragment main chain atoms: [2, 6, 12, 7, 10]
  Fragment all atoms: [2, 28, 29, 30, 6, 14, 12, 7, 36, 3, 31, 32, 13, 41, 10, 39, 23]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 84.09630000000001
  Fragment main chain atoms: [9, 10]
  Fragment all atoms: [9, 38, 8, 37, 4, 33, 34, 15, 42, 16, 43, 10, 39, 7, 36, 3, 31, 32, 12, 23]
  

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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