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

Submission ID: PQE
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.76

List of identified carbohydrate fragments:

• C₇H₁₅O₃
  Fragment probability: 0.68
  Fragment mass: 133.1651
  Fragment main chain atoms: [15, 19, 34, 23, 20, 32, 17]
  Fragment all atoms: [15, 67, 68, 30, 97, 19, 75, 76, 34, 23, 83, 84, 20, 77, 78, 32, 17, 71, 72, 13, 63, 64, 11, 59, 60]
  

• C₄H₉O₃
  Fragment probability: 0.81
  Fragment mass: 105.1121
  Fragment main chain atoms: [15, 19, 34, 23, 20]
  Fragment all atoms: [15, 67, 68, 30, 97, 19, 75, 76, 34, 23, 83, 84, 20, 77, 78, 32]
  

• C₅H₁₀O₂
  Fragment probability: 0.70
  Fragment mass: 88.10479999999998
  Fragment main chain atoms: [16, 31, 21]
  Fragment all atoms: [16, 69, 70, 12, 61, 62, 10, 57, 58, 31, 21, 79, 80, 24, 85, 86, 35]
  

• C₁₁H₂₂O₅
  Fragment probability: 0.73
  Fragment mass: 220.26200000000003
  Fragment main chain atoms: [16, 31, 21, 24, 35, 26, 28, 37, 29, 27, 36, 25, 22]
  Fragment all atoms: [16, 69, 70, 12, 61, 62, 10, 57, 58, 31, 21, 79, 80, 24, 85, 86, 35, 26, 89, 90, 28, 93, 94, 37, 29, 95, 96, 27, 91, 92, 36, 25, 87, 88, 22, 81, 82, 33]
  

• C₇H₁₄O₃
  Fragment probability: 0.71
  Fragment mass: 132.1572
  Fragment main chain atoms: [16, 31, 21, 24, 35, 26]
  Fragment all atoms: [16, 69, 70, 12, 61, 62, 10, 57, 58, 31, 21, 79, 80, 24, 85, 86, 35, 26, 89, 90, 28, 93, 94, 37]
  

• C₉H₁₈O₄
  Fragment probability: 0.72
  Fragment mass: 176.2096
  Fragment main chain atoms: [16, 31, 21, 24, 35, 26, 28, 37, 29, 27]
  Fragment all atoms: [16, 69, 70, 12, 61, 62, 10, 57, 58, 31, 21, 79, 80, 24, 85, 86, 35, 26, 89, 90, 28, 93, 94, 37, 29, 95, 96, 27, 91, 92, 36]
  

• C₅H₁₀O₂
  Fragment probability: 0.70
  Fragment mass: 88.10479999999998
  Fragment main chain atoms: [17, 32, 20]
  Fragment all atoms: [17, 71, 72, 13, 63, 64, 11, 59, 60, 32, 20, 77, 78, 23, 83, 84, 34]
  

• C₁₁H₂₂O₅
  Fragment probability: 0.73
  Fragment mass: 220.26200000000003
  Fragment main chain atoms: [18, 33, 22, 25, 36, 27, 29, 37, 28, 26, 35, 24, 21]
  Fragment all atoms: [18, 73, 74, 14, 65, 66, 11, 59, 60, 33, 22, 81, 82, 25, 87, 88, 36, 27, 91, 92, 29, 95, 96, 37, 28, 93, 94, 26, 89, 90, 35, 24, 85, 86, 21, 79, 80, 31]
  

• C₅H₁₀O₂
  Fragment probability: 0.70
  Fragment mass: 88.10479999999998
  Fragment main chain atoms: [18, 33, 22]
  Fragment all atoms: [18, 73, 74, 14, 65, 66, 11, 59, 60, 33, 22, 81, 82, 25, 87, 88, 36]
  

• C₉H₁₈O₄
  Fragment probability: 0.72
  Fragment mass: 176.2096
  Fragment main chain atoms: [18, 33, 22, 25, 36, 27, 29, 37, 28, 26]
  Fragment all atoms: [18, 73, 74, 14, 65, 66, 11, 59, 60, 33, 22, 81, 82, 25, 87, 88, 36, 27, 91, 92, 29, 95, 96, 37, 28, 93, 94, 26, 89, 90, 35]
  

• C₇H₁₄O₃
  Fragment probability: 0.71
  Fragment mass: 132.1572
  Fragment main chain atoms: [18, 33, 22, 25, 36, 27]
  Fragment all atoms: [18, 73, 74, 14, 65, 66, 11, 59, 60, 33, 22, 81, 82, 25, 87, 88, 36, 27, 91, 92, 29, 95, 96, 37]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [21, 24, 35, 26, 28, 37, 29, 27, 36, 25, 22]
  Fragment all atoms: [21, 79, 80, 31, 24, 85, 86, 35, 26, 89, 90, 28, 93, 94, 37, 29, 95, 96, 27, 91, 92, 36, 25, 87, 88, 22, 81, 82, 33]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [21, 24, 35, 26]
  Fragment all atoms: [21, 79, 80, 31, 24, 85, 86, 35, 26, 89, 90, 28, 93, 94, 37]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [21, 24, 35, 26, 28, 37, 29, 27]
  Fragment all atoms: [21, 79, 80, 31, 24, 85, 86, 35, 26, 89, 90, 28, 93, 94, 37, 29, 95, 96, 27, 91, 92, 36]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [22, 25, 36, 27, 29, 37, 28, 26]
  Fragment all atoms: [22, 81, 82, 33, 25, 87, 88, 36, 27, 91, 92, 29, 95, 96, 37, 28, 93, 94, 26, 89, 90, 35]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [22, 25, 36, 27]
  Fragment all atoms: [22, 81, 82, 33, 25, 87, 88, 36, 27, 91, 92, 29, 95, 96, 37]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [26, 28, 37, 29, 27]
  Fragment all atoms: [26, 89, 90, 35, 28, 93, 94, 37, 29, 95, 96, 27, 91, 92, 36]
  

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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