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

Submission ID: 1Y7
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.78

List of identified carbohydrate fragments:

• C₇H₁₅O₇
  Fragment probability: 0.99
  Fragment mass: 211.1892000000001
  Fragment main chain atoms: [1, 3, 5, 7, 6, 4, 2]
  Fragment all atoms: [1, 19, 20, 8, 28, 3, 23, 9, 29, 5, 25, 11, 31, 7, 27, 13, 33, 6, 26, 12, 32, 4, 24, 10, 30, 2, 21, 22, 17]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [1, 3]
  Fragment all atoms: [1, 19, 20, 8, 28, 3, 23, 9, 29]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [1, 3, 5]
  Fragment all atoms: [1, 19, 20, 8, 28, 3, 23, 9, 29, 5, 25, 11, 31]
  

• C₇H₁₅O₆
  Fragment probability: 0.89
  Fragment mass: 164.15600000000003
  Fragment main chain atoms: [1, 3, 5, 7, 6]
  Fragment all atoms: [1, 19, 20, 8, 28, 3, 23, 9, 29, 5, 25, 11, 31, 7, 27, 13, 33, 6, 26, 4, 24, 2, 21, 22, 10, 30, 12, 32]
  

• C₄H₉O₄
  Fragment probability: 0.99
  Fragment mass: 134.13010000000003
  Fragment main chain atoms: [1, 3, 5, 7]
  Fragment all atoms: [1, 19, 20, 8, 28, 3, 23, 9, 29, 5, 25, 11, 31, 7, 27, 13, 33]
  

• C₇H₁₄O₆
  Fragment probability: 0.93
  Fragment mass: 163.14810000000003
  Fragment main chain atoms: [2, 4, 6, 7, 5]
  Fragment all atoms: [2, 21, 22, 17, 4, 24, 10, 30, 6, 26, 12, 32, 7, 27, 13, 33, 5, 25, 3, 23, 1, 19, 20, 9, 29, 11, 31]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [2, 4, 6]
  Fragment all atoms: [2, 21, 22, 17, 4, 24, 10, 30, 6, 26, 12, 32]
  

• C₆H₁₁O₅
  Fragment probability: 0.88
  Fragment mass: 133.12220000000002
  Fragment main chain atoms: [2, 4, 6, 7]
  Fragment all atoms: [2, 21, 22, 17, 4, 24, 10, 30, 6, 26, 12, 32, 7, 27, 5, 25, 3, 23, 11, 31, 13, 33]
  

• C₇H₁₄O₅
  Fragment probability: 0.86
  Fragment mass: 116.11490000000002
  Fragment main chain atoms: [5, 7, 6]
  Fragment all atoms: [5, 25, 3, 23, 1, 19, 20, 9, 29, 11, 31, 7, 27, 13, 33, 6, 26, 4, 24, 2, 21, 22, 10, 30, 12, 32]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 86.08900000000001
  Fragment main chain atoms: [5, 7]
  Fragment all atoms: [5, 25, 3, 23, 1, 19, 20, 9, 29, 11, 31, 7, 27, 13, 33]
  

• C₆H₁₁O₄
  Fragment probability: 0.79
  Fragment mass: 86.08900000000001
  Fragment main chain atoms: [6, 7]
  Fragment all atoms: [6, 26, 4, 24, 2, 21, 22, 10, 30, 12, 32, 7, 27, 5, 25, 3, 23, 11, 31, 13, 33]
  

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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