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

Submission ID: BKC
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.93
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₇H₉O₁
  Fragment probability: 0.39
  Fragment mass: 114.14199999999998
  Fragment main chain atoms: [22, 25, 35]
  Fragment all atoms: [22, 2, 16, 39, 40, 41, 63, 17, 64, 25, 70, 14, 60, 61, 12, 57, 35]
  

• C₅H₅O₂
  Fragment probability: 0.45
  Fragment mass: 70.0467
  Fragment main chain atoms: [26, 19]
  Fragment all atoms: [26, 30, 29, 71, 19, 66, 24, 18, 20, 65, 67, 68]
  

• C₃H₂O₂
  Fragment probability: 0.50
  Fragment mass: 97.0918
  Fragment main chain atoms: [26, 19, 24]
  Fragment all atoms: [26, 30, 29, 71, 19, 66, 24]
  

• C₃H₃O₂
  Fragment probability: 0.58
  Fragment mass: 97.0918
  Fragment main chain atoms: [27, 20, 24]
  Fragment all atoms: [27, 32, 31, 72, 20, 67, 68, 24]
  

• C₅H₆O₂
  Fragment probability: 0.50
  Fragment mass: 85.08110000000002
  Fragment main chain atoms: [28, 23, 3]
  Fragment all atoms: [28, 33, 34, 73, 23, 17, 64, 16, 63, 3, 42, 43, 44]
  

• C₆H₆O₂
  Fragment probability: 0.42
  Fragment mass: 98.09970000000003
  Fragment main chain atoms: [28, 23, 17]
  Fragment all atoms: [28, 33, 34, 73, 23, 3, 42, 43, 44, 17, 64, 16, 63, 22]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 85.08110000000002
  Fragment main chain atoms: [28, 23]
  Fragment all atoms: [28, 33, 34, 73, 23]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.0817
  Fragment main chain atoms: [2, 22]
  Fragment all atoms: [2, 39, 40, 41, 22]
  

• C₅H₇O₁
  Fragment probability: 0.45
  Fragment mass: 98.1426
  Fragment main chain atoms: [4, 35, 25, 22]
  Fragment all atoms: [4, 45, 46, 47, 35, 25, 70, 14, 60, 61, 12, 57, 22]
  

• C₄H₆
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [6, 8]
  Fragment all atoms: [6, 50, 5, 48, 49, 7, 51, 52, 8, 53]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 52.0744
  Fragment main chain atoms: [8, 10]
  Fragment all atoms: [8, 53, 6, 50, 5, 48, 49, 10, 55]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [9, 11]
  Fragment all atoms: [9, 54, 7, 51, 52, 5, 48, 49, 11, 56, 13, 58, 59, 21, 69]
  

• C₅H₈
  Fragment probability: 0.40
  Fragment mass: 51.0665
  Fragment main chain atoms: [15, 18]
  Fragment all atoms: [15, 62, 21, 69, 1, 13, 36, 37, 38, 58, 59, 18, 65]
  

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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