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

Submission ID: RRM
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.69

List of identified carbohydrate fragments:

• C₇H₈O₁
  Fragment probability: 0.36
  Fragment mass: 112.08329999999998
  Fragment main chain atoms: [15, 29, 39]
  Fragment all atoms: [15, 68, 11, 63, 23, 29, 84, 26, 81, 8, 18, 59, 60, 72, 73, 39]
  

• C₇H₉O₁
  Fragment probability: 0.39
  Fragment mass: 69.0817
  Fragment main chain atoms: [13, 27, 33]
  Fragment all atoms: [13, 65, 9, 61, 22, 27, 82, 24, 79, 12, 4, 64, 49, 50, 51, 33, 85]
  

• C₆H₈O₂
  Fragment probability: 0.50
  Fragment mass: 84.07320000000001
  Fragment main chain atoms: [30, 16, 12]
  Fragment all atoms: [30, 34, 35, 86, 16, 69, 12, 64, 24, 79, 4, 27, 49, 50, 51, 82]
  

• C₄H₄O₂
  Fragment probability: 0.50
  Fragment mass: 71.05460000000001
  Fragment main chain atoms: [30, 16]
  Fragment all atoms: [30, 34, 35, 86, 16, 69, 12, 64, 24, 79]
  

• C₅H₆O₂
  Fragment probability: 0.50
  Fragment mass: 70.0467
  Fragment main chain atoms: [31, 21]
  Fragment all atoms: [31, 36, 37, 87, 21, 78, 23, 3, 11, 46, 47, 48, 63]
  

• C₃H₂O₂
  Fragment probability: 0.50
  Fragment mass: 98.09970000000001
  Fragment main chain atoms: [31, 21, 23]
  Fragment all atoms: [31, 36, 37, 87, 21, 78, 23]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [2, 22]
  Fragment all atoms: [2, 43, 44, 45, 22]
  

• C₇H₉O₁
  Fragment probability: 0.39
  Fragment mass: 68.0738
  Fragment main chain atoms: [9, 13]
  Fragment all atoms: [9, 61, 22, 2, 10, 43, 44, 45, 62, 13, 65, 27, 82, 24, 79, 33, 85]
  

• C₄H₄O₁
  Fragment probability: 0.38
  Fragment mass: 67.0659
  Fragment main chain atoms: [11, 15]
  Fragment all atoms: [11, 63, 15, 68, 29, 84, 26, 81, 39]
  

• C₅H₇
  Fragment probability: 0.35
  Fragment mass: 84.0732
  Fragment main chain atoms: [12, 16]
  Fragment all atoms: [12, 64, 24, 79, 4, 27, 49, 50, 51, 82, 16, 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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