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

Submission ID: 1PG
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₁₀H₂₁O₆
  Fragment probability: 0.78
  Fragment mass: 237.26930000000007
  Fragment main chain atoms: [2, 3, 14, 6, 7, 16, 10, 11, 17, 9, 8, 15, 5, 4]
  Fragment all atoms: [2, 21, 22, 12, 41, 3, 23, 24, 14, 6, 29, 30, 7, 31, 32, 16, 10, 37, 38, 11, 39, 40, 17, 9, 35, 36, 8, 33, 34, 15, 5, 27, 28, 4, 25, 26, 13]
  

• C₄H₉O₃
  Fragment probability: 0.81
  Fragment mass: 105.1121
  Fragment main chain atoms: [2, 3, 14, 6]
  Fragment all atoms: [2, 21, 22, 12, 41, 3, 23, 24, 14, 6, 29, 30, 7, 31, 32, 16]
  

• C₈H₁₇O₅
  Fragment probability: 0.78
  Fragment mass: 193.21690000000004
  Fragment main chain atoms: [2, 3, 14, 6, 7, 16, 10, 11, 17, 9, 8]
  Fragment all atoms: [2, 21, 22, 12, 41, 3, 23, 24, 14, 6, 29, 30, 7, 31, 32, 16, 10, 37, 38, 11, 39, 40, 17, 9, 35, 36, 8, 33, 34, 15]
  

• C₆H₁₃O₄
  Fragment probability: 0.79
  Fragment mass: 149.1645
  Fragment main chain atoms: [2, 3, 14, 6, 7, 16, 10]
  Fragment all atoms: [2, 21, 22, 12, 41, 3, 23, 24, 14, 6, 29, 30, 7, 31, 32, 16, 10, 37, 38, 11, 39, 40, 17]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [4, 5, 15, 8, 9, 17, 11, 10, 16, 7, 6]
  Fragment all atoms: [4, 25, 26, 13, 5, 27, 28, 15, 8, 33, 34, 9, 35, 36, 17, 11, 39, 40, 10, 37, 38, 16, 7, 31, 32, 6, 29, 30, 14]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [4, 5, 15, 8]
  Fragment all atoms: [4, 25, 26, 13, 5, 27, 28, 15, 8, 33, 34, 9, 35, 36, 17]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [4, 5, 15, 8, 9, 17, 11, 10]
  Fragment all atoms: [4, 25, 26, 13, 5, 27, 28, 15, 8, 33, 34, 9, 35, 36, 17, 11, 39, 40, 10, 37, 38, 16]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [4, 13, 1]
  Fragment all atoms: [4, 25, 26, 5, 27, 28, 15, 13, 1, 18, 19, 20]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [6, 7, 16, 10, 11, 17, 9, 8]
  Fragment all atoms: [6, 29, 30, 14, 7, 31, 32, 16, 10, 37, 38, 11, 39, 40, 17, 9, 35, 36, 8, 33, 34, 15]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [6, 7, 16, 10]
  Fragment all atoms: [6, 29, 30, 14, 7, 31, 32, 16, 10, 37, 38, 11, 39, 40, 17]
  

• C₉H₁₉O₅
  Fragment probability: 0.75
  Fragment mass: 207.24340000000004
  Fragment main chain atoms: [6, 7, 16, 10, 11, 17, 9, 8, 15, 5, 4, 13, 1]
  Fragment all atoms: [6, 29, 30, 14, 7, 31, 32, 16, 10, 37, 38, 11, 39, 40, 17, 9, 35, 36, 8, 33, 34, 15, 5, 27, 28, 4, 25, 26, 13, 1, 18, 19, 20]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [8, 9, 17, 11, 10]
  Fragment all atoms: [8, 33, 34, 15, 9, 35, 36, 17, 11, 39, 40, 10, 37, 38, 16]
  

• C₅H₁₁O₃
  Fragment probability: 0.75
  Fragment mass: 119.1386
  Fragment main chain atoms: [8, 15, 5, 4, 13, 1]
  Fragment all atoms: [8, 33, 34, 9, 35, 36, 17, 15, 5, 27, 28, 4, 25, 26, 13, 1, 18, 19, 20]
  

• C₇H₁₅O₄
  Fragment probability: 0.75
  Fragment mass: 163.191
  Fragment main chain atoms: [10, 11, 17, 9, 8, 15, 5, 4, 13, 1]
  Fragment all atoms: [10, 37, 38, 16, 11, 39, 40, 17, 9, 35, 36, 8, 33, 34, 15, 5, 27, 28, 4, 25, 26, 13, 1, 18, 19, 20]
  

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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