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

Submission ID: PVC
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.57

List of identified carbohydrate fragments:

• C₆H₈O₄
  Fragment probability: 0.67
  Fragment mass: 101.0805
  Fragment main chain atoms: [20, 19, 25]
  Fragment all atoms: [20, 21, 22, 27, 69, 26, 68, 19, 65, 17, 64, 16, 62, 63, 23, 66, 25, 67]
  

• C₅H₆O₅
  Fragment probability: 0.96
  Fragment mass: 116.07199999999999
  Fragment main chain atoms: [20, 21, 27]
  Fragment all atoms: [20, 19, 65, 17, 64, 25, 67, 26, 68, 21, 22, 28, 29, 70, 27, 69]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 86.089
  Fragment main chain atoms: [16, 30, 18]
  Fragment all atoms: [16, 62, 63, 30, 18, 15, 60, 61, 14, 58, 59, 24]
  

• C₆H₉O₇
  Fragment probability: 0.88
  Fragment mass: 193.13110000000006
  Fragment main chain atoms: [16, 17, 19, 20, 21, 22]
  Fragment all atoms: [16, 62, 63, 30, 17, 64, 23, 66, 19, 65, 25, 67, 20, 26, 68, 21, 27, 69, 22, 28, 29, 70]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 73.0704
  Fragment main chain atoms: [16, 17]
  Fragment all atoms: [16, 62, 63, 30, 17, 64, 23, 66]
  

• C₅H₇O₄
  Fragment probability: 0.75
  Fragment mass: 102.08840000000001
  Fragment main chain atoms: [16, 17, 19]
  Fragment all atoms: [16, 62, 63, 30, 17, 64, 23, 66, 19, 65, 20, 21, 26, 68, 25, 67]
  

• C₄H₇O₄
  Fragment probability: 0.99
  Fragment mass: 131.1064
  Fragment main chain atoms: [16, 17, 19, 20]
  Fragment all atoms: [16, 62, 63, 30, 17, 64, 23, 66, 19, 65, 25, 67, 20, 26, 68]
  

• C₅H₈O₅
  Fragment probability: 0.98
  Fragment mass: 176.12380000000002
  Fragment main chain atoms: [16, 17, 19, 20, 21]
  Fragment all atoms: [16, 62, 63, 30, 17, 64, 23, 66, 19, 65, 25, 67, 20, 26, 68, 21, 27, 69]
  

• C₉H₁₃O₈
  Fragment probability: 0.81
  Fragment mass: 219.1683000000001
  Fragment main chain atoms: [18, 30, 16, 17, 19, 20, 21, 22]
  Fragment all atoms: [18, 15, 60, 61, 14, 58, 59, 24, 30, 16, 62, 63, 17, 64, 23, 66, 19, 65, 25, 67, 20, 26, 68, 21, 27, 69, 22, 28, 29, 70]
  

• C₅H₈O₃
  Fragment probability: 0.70
  Fragment mass: 99.10760000000002
  Fragment main chain atoms: [18, 30, 16, 17]
  Fragment all atoms: [18, 15, 60, 61, 14, 58, 59, 24, 30, 16, 62, 63, 17, 64, 23, 66]
  

• C₈H₁₁O₅
  Fragment probability: 0.66
  Fragment mass: 128.12560000000002
  Fragment main chain atoms: [18, 30, 16, 17, 19]
  Fragment all atoms: [18, 15, 60, 61, 14, 58, 59, 24, 30, 16, 62, 63, 17, 64, 23, 66, 19, 65, 20, 21, 26, 68, 25, 67]
  

• C₇H₁₁O₅
  Fragment probability: 0.75
  Fragment mass: 157.14360000000002
  Fragment main chain atoms: [18, 30, 16, 17, 19, 20]
  Fragment all atoms: [18, 15, 60, 61, 14, 58, 59, 24, 30, 16, 62, 63, 17, 64, 23, 66, 19, 65, 25, 67, 20, 26, 68]
  

• C₈H₁₂O₆
  Fragment probability: 0.75
  Fragment mass: 202.16100000000006
  Fragment main chain atoms: [18, 30, 16, 17, 19, 20, 21]
  Fragment all atoms: [18, 15, 60, 61, 14, 58, 59, 24, 30, 16, 62, 63, 17, 64, 23, 66, 19, 65, 25, 67, 20, 26, 68, 21, 27, 69]
  

• C₄H₅O₅
  Fragment probability: 0.83
  Fragment mass: 146.09790000000004
  Fragment main chain atoms: [22, 21, 20, 19]
  Fragment all atoms: [22, 28, 29, 70, 21, 27, 69, 20, 26, 68, 19, 65, 25, 67]
  

• C₃H₃O₄
  Fragment probability: 0.79
  Fragment mass: 116.07200000000002
  Fragment main chain atoms: [22, 21, 20]
  Fragment all atoms: [22, 28, 29, 70, 21, 27, 69, 20, 26, 68]
  

• C₄H₄O₄
  Fragment probability: 0.95
  Fragment mass: 86.04610000000001
  Fragment main chain atoms: [22, 21]
  Fragment all atoms: [22, 28, 29, 70, 21, 20, 19, 65, 26, 68, 27, 69]
  

• C₂H₃O₂
  Fragment probability: 0.97
  Fragment mass: 84.0732
  Fragment main chain atoms: [19, 20]
  Fragment all atoms: [19, 65, 25, 67, 20, 26, 68]
  

• C₃H₄O₃
  Fragment probability: 0.97
  Fragment mass: 129.0906
  Fragment main chain atoms: [19, 20, 21]
  Fragment all atoms: [19, 65, 25, 67, 20, 26, 68, 21, 27, 69]
  

• C₂H₂O₂
  Fragment probability: 0.95
  Fragment mass: 99.06469999999999
  Fragment main chain atoms: [20, 21]
  Fragment all atoms: [20, 26, 68, 21, 27, 69]
  

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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