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

Submission ID: 16P
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:

• C₄H₉O₂
  Fragment probability: 0.69
  Fragment mass: 89.11269999999999
  Fragment main chain atoms: [3, 15, 5]
  Fragment all atoms: [3, 27, 28, 1, 21, 22, 23, 15, 5, 31, 32, 7, 35, 36, 17]
  

• C₆H₁₃O₃
  Fragment probability: 0.71
  Fragment mass: 133.1651
  Fragment main chain atoms: [3, 15, 5, 7, 17, 9]
  Fragment all atoms: [3, 27, 28, 1, 21, 22, 23, 15, 5, 31, 32, 7, 35, 36, 17, 9, 39, 40, 11, 43, 44, 19]
  

• C₁₀H₂₁O₅
  Fragment probability: 0.72
  Fragment mass: 221.26990000000004
  Fragment main chain atoms: [3, 15, 5, 7, 17, 9, 11, 19, 13, 14, 20, 12, 10]
  Fragment all atoms: [3, 27, 28, 1, 21, 22, 23, 15, 5, 31, 32, 7, 35, 36, 17, 9, 39, 40, 11, 43, 44, 19, 13, 47, 48, 14, 49, 50, 20, 12, 45, 46, 10, 41, 42, 18]
  

• C₈H₁₇O₄
  Fragment probability: 0.72
  Fragment mass: 177.2175
  Fragment main chain atoms: [3, 15, 5, 7, 17, 9, 11, 19, 13]
  Fragment all atoms: [3, 27, 28, 1, 21, 22, 23, 15, 5, 31, 32, 7, 35, 36, 17, 9, 39, 40, 11, 43, 44, 19, 13, 47, 48, 14, 49, 50, 20]
  

• C₄H₉O₂
  Fragment probability: 0.69
  Fragment mass: 89.11269999999999
  Fragment main chain atoms: [4, 16, 6]
  Fragment all atoms: [4, 29, 30, 2, 24, 25, 26, 16, 6, 33, 34, 8, 37, 38, 18]
  

• C₁₀H₂₁O₅
  Fragment probability: 0.72
  Fragment mass: 221.26990000000004
  Fragment main chain atoms: [4, 16, 6, 8, 18, 10, 12, 20, 14, 13, 19, 11, 9]
  Fragment all atoms: [4, 29, 30, 2, 24, 25, 26, 16, 6, 33, 34, 8, 37, 38, 18, 10, 41, 42, 12, 45, 46, 20, 14, 49, 50, 13, 47, 48, 19, 11, 43, 44, 9, 39, 40, 17]
  

• C₆H₁₃O₃
  Fragment probability: 0.71
  Fragment mass: 133.1651
  Fragment main chain atoms: [4, 16, 6, 8, 18, 10]
  Fragment all atoms: [4, 29, 30, 2, 24, 25, 26, 16, 6, 33, 34, 8, 37, 38, 18, 10, 41, 42, 12, 45, 46, 20]
  

• C₈H₁₇O₄
  Fragment probability: 0.72
  Fragment mass: 177.2175
  Fragment main chain atoms: [4, 16, 6, 8, 18, 10, 12, 20, 14, 13]
  Fragment all atoms: [4, 29, 30, 2, 24, 25, 26, 16, 6, 33, 34, 8, 37, 38, 18, 10, 41, 42, 12, 45, 46, 20, 14, 49, 50, 13, 47, 48, 19]
  

• C₁₀H₂₀O₆
  Fragment probability: 0.80
  Fragment mass: 236.26140000000007
  Fragment main chain atoms: [5, 7, 17, 9, 11, 19, 13, 14, 20, 12, 10, 18, 8, 6]
  Fragment all atoms: [5, 31, 32, 15, 7, 35, 36, 17, 9, 39, 40, 11, 43, 44, 19, 13, 47, 48, 14, 49, 50, 20, 12, 45, 46, 10, 41, 42, 18, 8, 37, 38, 6, 33, 34, 16]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [5, 7, 17, 9]
  Fragment all atoms: [5, 31, 32, 15, 7, 35, 36, 17, 9, 39, 40, 11, 43, 44, 19]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [5, 7, 17, 9, 11, 19, 13, 14, 20, 12, 10]
  Fragment all atoms: [5, 31, 32, 15, 7, 35, 36, 17, 9, 39, 40, 11, 43, 44, 19, 13, 47, 48, 14, 49, 50, 20, 12, 45, 46, 10, 41, 42, 18]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [5, 7, 17, 9, 11, 19, 13]
  Fragment all atoms: [5, 31, 32, 15, 7, 35, 36, 17, 9, 39, 40, 11, 43, 44, 19, 13, 47, 48, 14, 49, 50, 20]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [6, 8, 18, 10, 12, 20, 14, 13, 19, 11, 9]
  Fragment all atoms: [6, 33, 34, 16, 8, 37, 38, 18, 10, 41, 42, 12, 45, 46, 20, 14, 49, 50, 13, 47, 48, 19, 11, 43, 44, 9, 39, 40, 17]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [6, 8, 18, 10]
  Fragment all atoms: [6, 33, 34, 16, 8, 37, 38, 18, 10, 41, 42, 12, 45, 46, 20]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [6, 8, 18, 10, 12, 20, 14, 13]
  Fragment all atoms: [6, 33, 34, 16, 8, 37, 38, 18, 10, 41, 42, 12, 45, 46, 20, 14, 49, 50, 13, 47, 48, 19]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [9, 11, 19, 13, 14, 20, 12, 10]
  Fragment all atoms: [9, 39, 40, 17, 11, 43, 44, 19, 13, 47, 48, 14, 49, 50, 20, 12, 45, 46, 10, 41, 42, 18]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [9, 11, 19, 13]
  Fragment all atoms: [9, 39, 40, 17, 11, 43, 44, 19, 13, 47, 48, 14, 49, 50, 20]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [10, 12, 20, 14, 13]
  Fragment all atoms: [10, 41, 42, 18, 12, 45, 46, 20, 14, 49, 50, 13, 47, 48, 19]
  

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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