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

Submission ID: YWZ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.48

List of identified carbohydrate fragments:

• C₅H₇O₂
  Fragment probability: 0.55
  Fragment mass: 86.089
  Fragment main chain atoms: [11, 27, 12]
  Fragment all atoms: [11, 43, 44, 2, 1, 34, 27, 12, 45, 46, 13, 47, 48, 28]
  

• C₇H₁₁O₃
  Fragment probability: 0.61
  Fragment mass: 130.1414
  Fragment main chain atoms: [11, 27, 12, 13, 28, 14]
  Fragment all atoms: [11, 43, 44, 2, 1, 34, 27, 12, 45, 46, 13, 47, 48, 28, 14, 49, 50, 15, 51, 52, 29]
  

• C₉H₁₅O₄
  Fragment probability: 0.64
  Fragment mass: 174.19380000000004
  Fragment main chain atoms: [11, 27, 12, 13, 28, 14, 15, 29, 16]
  Fragment all atoms: [11, 43, 44, 2, 1, 34, 27, 12, 45, 46, 13, 47, 48, 28, 14, 49, 50, 15, 51, 52, 29, 16, 53, 54, 17, 55, 56, 30]
  

• C₁₁H₁₉O₅
  Fragment probability: 0.66
  Fragment mass: 218.24620000000007
  Fragment main chain atoms: [11, 27, 12, 13, 28, 14, 15, 29, 16, 17, 30, 18]
  Fragment all atoms: [11, 43, 44, 2, 1, 34, 27, 12, 45, 46, 13, 47, 48, 28, 14, 49, 50, 15, 51, 52, 29, 16, 53, 54, 17, 55, 56, 30, 18, 57, 58, 19, 59, 60, 31]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 55.0552
  Fragment main chain atoms: [11, 2]
  Fragment all atoms: [11, 43, 44, 27, 2]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [12, 13, 28, 14]
  Fragment all atoms: [12, 45, 46, 27, 13, 47, 48, 28, 14, 49, 50, 15, 51, 52, 29]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [12, 13, 28, 14, 15, 29, 16]
  Fragment all atoms: [12, 45, 46, 27, 13, 47, 48, 28, 14, 49, 50, 15, 51, 52, 29, 16, 53, 54, 17, 55, 56, 30]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [12, 13, 28, 14, 15, 29, 16, 17, 30, 18]
  Fragment all atoms: [12, 45, 46, 27, 13, 47, 48, 28, 14, 49, 50, 15, 51, 52, 29, 16, 53, 54, 17, 55, 56, 30, 18, 57, 58, 19, 59, 60, 31]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 99.1076
  Fragment main chain atoms: [12, 27, 11, 2]
  Fragment all atoms: [12, 45, 46, 13, 47, 48, 28, 27, 11, 43, 44, 2]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [14, 15, 29, 16]
  Fragment all atoms: [14, 49, 50, 28, 15, 51, 52, 29, 16, 53, 54, 17, 55, 56, 30]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [14, 15, 29, 16, 17, 30, 18]
  Fragment all atoms: [14, 49, 50, 28, 15, 51, 52, 29, 16, 53, 54, 17, 55, 56, 30, 18, 57, 58, 19, 59, 60, 31]
  

• C₆H₁₀O₃
  Fragment probability: 0.67
  Fragment mass: 143.15999999999997
  Fragment main chain atoms: [14, 28, 13, 12, 27, 11, 2]
  Fragment all atoms: [14, 49, 50, 15, 51, 52, 29, 28, 13, 47, 48, 12, 45, 46, 27, 11, 43, 44, 2]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [16, 17, 30, 18]
  Fragment all atoms: [16, 53, 54, 29, 17, 55, 56, 30, 18, 57, 58, 19, 59, 60, 31]
  

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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