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

Submission ID: PTJ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.58

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.12100000000004
  Fragment main chain atoms: [33, 14, 10, 9, 7]
  Fragment all atoms: [33, 14, 53, 21, 10, 51, 23, 57, 9, 50, 22, 56, 7, 49, 3, 43, 44, 31]
  

• C₇H₁₂O₅
  Fragment probability: 0.79
  Fragment mass: 269.1652
  Fragment main chain atoms: [3, 31, 36, 34, 15, 11, 16, 4]
  Fragment all atoms: [3, 43, 44, 31, 36, 34, 15, 25, 11, 52, 24, 58, 16, 1, 2, 37, 38, 39, 40, 41, 42, 4, 45, 46, 32]
  

• C₄H₄O₄
  Fragment probability: 0.95
  Fragment mass: 181.0604
  Fragment main chain atoms: [3, 31, 36, 34, 15]
  Fragment all atoms: [3, 43, 44, 31, 36, 34, 15, 11, 52, 16, 24, 58, 25]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 146.1408
  Fragment main chain atoms: [4, 16, 11, 15]
  Fragment all atoms: [4, 45, 46, 32, 16, 1, 2, 37, 38, 39, 40, 41, 42, 11, 52, 24, 58, 15, 34, 25]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [4, 16, 1]
  Fragment all atoms: [4, 45, 46, 32, 16, 2, 11, 40, 41, 42, 52, 15, 24, 58, 1, 37, 38, 39]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [4, 16]
  Fragment all atoms: [4, 45, 46, 32, 16]
  

• C₃H₂O₃
  Fragment probability: 0.93
  Fragment mass: 146.14080000000004
  Fragment main chain atoms: [15, 11, 16]
  Fragment all atoms: [15, 34, 25, 11, 52, 24, 58, 16]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 16]
  Fragment all atoms: [1, 37, 38, 39, 16]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 16]
  Fragment all atoms: [2, 40, 41, 42, 16]
  

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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