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

Submission ID: 7B5
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.99
• Compound probability: 0.97

List of identified carbohydrate fragments:

• C₇H₉O₅
  Fragment probability: 0.68
  Fragment mass: 224.10490000000001
  Fragment main chain atoms: [15, 27, 20, 16, 28, 29, 25, 6]
  Fragment all atoms: [15, 62, 63, 14, 61, 19, 27, 20, 66, 21, 24, 22, 16, 64, 65, 28, 29, 25, 6, 45, 46, 47]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 55.0552
  Fragment main chain atoms: [15, 14]
  Fragment all atoms: [15, 62, 63, 27, 14, 61]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 153.05029999999996
  Fragment main chain atoms: [16, 28, 29, 25, 6]
  Fragment all atoms: [16, 64, 65, 28, 29, 25, 6, 45, 46, 47]
  

• C₅H₆O₄
  Fragment probability: 0.70
  Fragment mass: 142.1092
  Fragment main chain atoms: [16, 20, 27, 15, 14]
  Fragment all atoms: [16, 64, 65, 28, 20, 66, 21, 24, 22, 27, 15, 62, 63, 14, 61]
  

• C₄H₆O₅
  Fragment probability: 0.88
  Fragment mass: 197.05980000000002
  Fragment main chain atoms: [21, 20, 16, 28, 29, 25, 6]
  Fragment all atoms: [21, 24, 22, 20, 66, 27, 16, 64, 65, 28, 29, 25, 6, 45, 46, 47]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 17]
  Fragment all atoms: [1, 30, 31, 32, 17]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 17]
  Fragment all atoms: [2, 33, 34, 35, 17]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 18]
  Fragment all atoms: [3, 36, 37, 38, 18]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [4, 19]
  Fragment all atoms: [4, 39, 40, 41, 19]
  

• C₅H₉O₅
  Fragment probability: 0.99
  Fragment mass: 212.09420000000003
  Fragment main chain atoms: [5, 24, 21, 20, 16, 28, 29, 25, 6]
  Fragment all atoms: [5, 42, 43, 44, 24, 21, 22, 20, 66, 27, 16, 64, 65, 28, 29, 25, 6, 45, 46, 47]
  

• C₅H₉O₅
  Fragment probability: 0.99
  Fragment mass: 212.09420000000003
  Fragment main chain atoms: [5, 24, 21, 20, 16, 28, 29, 26, 7]
  Fragment all atoms: [5, 42, 43, 44, 24, 21, 22, 20, 66, 27, 16, 64, 65, 28, 29, 26, 7, 48, 49, 50]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 157.1436
  Fragment main chain atoms: [5, 24, 21, 20, 27, 15, 14]
  Fragment all atoms: [5, 42, 43, 44, 24, 21, 22, 20, 66, 16, 64, 65, 28, 27, 15, 62, 63, 14, 61]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 69.1246
  Fragment main chain atoms: [10, 17]
  Fragment all atoms: [10, 55, 8, 51, 52, 11, 56, 57, 17]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [12, 18]
  Fragment all atoms: [12, 58, 9, 53, 54, 13, 59, 60, 18]
  

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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