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

Submission ID: OKD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.90

List of identified carbohydrate fragments:

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [8, 9, 38, 10]
  Fragment all atoms: [8, 57, 58, 37, 9, 59, 60, 38, 10, 61, 62, 11, 63, 64, 39]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [8, 9, 38, 10, 11, 39, 12]
  Fragment all atoms: [8, 57, 58, 37, 9, 59, 60, 38, 10, 61, 62, 11, 63, 64, 39, 12, 65, 66, 13, 67, 68, 40]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [8, 9, 38, 10, 11, 39, 12, 13, 40, 14]
  Fragment all atoms: [8, 57, 58, 37, 9, 59, 60, 38, 10, 61, 62, 11, 63, 64, 39, 12, 65, 66, 13, 67, 68, 40, 14, 69, 70, 15, 71, 72, 41]
  

• C₁₁H₁₉N₁O₅
  Fragment probability: 0.63
  Fragment mass: 232.25290000000004
  Fragment main chain atoms: [8, 9, 38, 10, 11, 39, 12, 13, 40, 14, 15, 41, 17]
  Fragment all atoms: [8, 57, 58, 37, 9, 59, 60, 38, 10, 61, 62, 11, 63, 64, 39, 12, 65, 66, 13, 67, 68, 40, 14, 69, 70, 15, 71, 72, 41, 17, 74, 75, 18, 16, 73, 27]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [8, 37, 1]
  Fragment all atoms: [8, 57, 58, 9, 59, 60, 38, 37, 1, 42, 43, 44]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [10, 11, 39, 12]
  Fragment all atoms: [10, 61, 62, 38, 11, 63, 64, 39, 12, 65, 66, 13, 67, 68, 40]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [10, 11, 39, 12, 13, 40, 14]
  Fragment all atoms: [10, 61, 62, 38, 11, 63, 64, 39, 12, 65, 66, 13, 67, 68, 40, 14, 69, 70, 15, 71, 72, 41]
  

• C₉H₁₅N₁O₄
  Fragment probability: 0.61
  Fragment mass: 188.2005
  Fragment main chain atoms: [10, 11, 39, 12, 13, 40, 14, 15, 41, 17]
  Fragment all atoms: [10, 61, 62, 38, 11, 63, 64, 39, 12, 65, 66, 13, 67, 68, 40, 14, 69, 70, 15, 71, 72, 41, 17, 74, 75, 18, 16, 73, 27]
  

• C₅H₁₁O₃
  Fragment probability: 0.75
  Fragment mass: 119.1386
  Fragment main chain atoms: [10, 38, 9, 8, 37, 1]
  Fragment all atoms: [10, 61, 62, 11, 63, 64, 39, 38, 9, 59, 60, 8, 57, 58, 37, 1, 42, 43, 44]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [12, 13, 40, 14]
  Fragment all atoms: [12, 65, 66, 39, 13, 67, 68, 40, 14, 69, 70, 15, 71, 72, 41]
  

• C₇H₁₅O₄
  Fragment probability: 0.75
  Fragment mass: 163.191
  Fragment main chain atoms: [12, 39, 11, 10, 38, 9, 8, 37, 1]
  Fragment all atoms: [12, 65, 66, 13, 67, 68, 40, 39, 11, 63, 64, 10, 61, 62, 38, 9, 59, 60, 8, 57, 58, 37, 1, 42, 43, 44]
  

• C₉H₁₉O₅
  Fragment probability: 0.75
  Fragment mass: 207.24340000000004
  Fragment main chain atoms: [14, 40, 13, 12, 39, 11, 10, 38, 9, 8, 37, 1]
  Fragment all atoms: [14, 69, 70, 15, 71, 72, 41, 40, 13, 67, 68, 12, 65, 66, 39, 11, 63, 64, 10, 61, 62, 38, 9, 59, 60, 8, 57, 58, 37, 1, 42, 43, 44]
  

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [21, 6, 5, 20, 23]
  Fragment all atoms: [21, 30, 31, 80, 6, 53, 54, 5, 51, 52, 20, 77, 26, 23, 34, 35, 82]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 202.16430000000003
  Fragment main chain atoms: [22, 19, 25, 24, 26, 20, 23]
  Fragment all atoms: [22, 32, 33, 81, 19, 76, 4, 49, 50, 2, 45, 46, 25, 24, 36, 26, 20, 77, 5, 51, 52, 6, 53, 54, 23, 34, 35, 82]
  

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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