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

Submission ID: RB3
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.81
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₇H₉O₄
  Fragment probability: 0.61
  Fragment mass: 128.12560000000002
  Fragment main chain atoms: [11, 6, 9, 20, 13]
  Fragment all atoms: [11, 15, 18, 6, 35, 36, 9, 40, 2, 24, 25, 26, 20, 13, 7, 37, 38, 10, 41, 17]
  

• C₄H₆O₃
  Fragment probability: 0.75
  Fragment mass: 102.08840000000001
  Fragment main chain atoms: [11, 6, 9, 2]
  Fragment all atoms: [11, 15, 18, 6, 35, 36, 9, 40, 20, 2, 24, 25, 26]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 57.071
  Fragment main chain atoms: [11, 18, 4]
  Fragment all atoms: [11, 6, 35, 36, 9, 40, 15, 18, 4, 30, 31, 32]
  

• C₇H₉O₄
  Fragment probability: 0.61
  Fragment mass: 128.1256
  Fragment main chain atoms: [12, 19, 10, 7, 13]
  Fragment all atoms: [12, 5, 33, 34, 8, 39, 16, 19, 10, 41, 3, 27, 28, 29, 7, 37, 38, 13, 17, 20]
  

• C₄H₇O₃
  Fragment probability: 0.81
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [12, 5, 8, 1]
  Fragment all atoms: [12, 16, 19, 5, 33, 34, 8, 39, 14, 42, 1, 21, 22, 23]
  

• C₇H₉O₂
  Fragment probability: 0.46
  Fragment mass: 84.1161
  Fragment main chain atoms: [12, 19, 10, 3]
  Fragment all atoms: [12, 5, 33, 34, 8, 39, 16, 19, 10, 41, 7, 37, 38, 13, 3, 27, 28, 29]
  

• C₇H₉O₂
  Fragment probability: 0.46
  Fragment mass: 84.1161
  Fragment main chain atoms: [13, 20, 9, 2]
  Fragment all atoms: [13, 7, 37, 38, 10, 41, 17, 20, 9, 40, 6, 35, 36, 11, 2, 24, 25, 26]
  

• C₄H₆O₃
  Fragment probability: 0.75
  Fragment mass: 102.08840000000001
  Fragment main chain atoms: [13, 7, 10, 3]
  Fragment all atoms: [13, 17, 20, 7, 37, 38, 10, 41, 19, 3, 27, 28, 29]
  

• C₈H₁₂O₄
  Fragment probability: 0.62
  Fragment mass: 143.16
  Fragment main chain atoms: [13, 20, 9, 6, 11, 18, 4]
  Fragment all atoms: [13, 7, 37, 38, 10, 41, 17, 20, 9, 40, 2, 24, 25, 26, 6, 35, 36, 11, 15, 18, 4, 30, 31, 32]
  

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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