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

Submission ID: L4P
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.35

List of identified carbohydrate fragments:

• C₉H₁₅O₃
  Fragment probability: 0.58
  Fragment mass: 145.17579999999998
  Fragment main chain atoms: [31, 51, 35, 46, 52, 32]
  Fragment all atoms: [31, 126, 127, 29, 122, 123, 43, 144, 51, 35, 134, 135, 46, 147, 36, 136, 137, 54, 52, 32, 128, 129, 30, 124, 125, 44, 145]
  

• C₉H₁₇O₆
  Fragment probability: 0.81
  Fragment mass: 272.18890000000005
  Fragment main chain atoms: [31, 51, 35, 46, 36, 54, 55, 53, 34, 45, 33]
  Fragment all atoms: [31, 126, 127, 29, 122, 123, 43, 144, 51, 35, 134, 135, 46, 147, 52, 36, 136, 137, 54, 55, 53, 34, 132, 133, 45, 146, 48, 149, 33, 130, 131, 47, 148]
  

• C₇H₁₂O₄
  Fragment probability: 0.71
  Fragment mass: 241.15510000000003
  Fragment main chain atoms: [31, 51, 35, 46, 36, 54, 55, 53, 34]
  Fragment all atoms: [31, 126, 127, 29, 122, 123, 43, 144, 51, 35, 134, 135, 46, 147, 52, 36, 136, 137, 54, 55, 53, 34, 132, 133]
  

• C₄H₇O₁
  Fragment probability: 0.56
  Fragment mass: 87.09689999999999
  Fragment main chain atoms: [31, 51, 35]
  Fragment all atoms: [31, 126, 127, 29, 122, 123, 43, 144, 51, 35, 134, 135]
  

• C₆H₁₀O₃
  Fragment probability: 0.67
  Fragment mass: 117.12279999999998
  Fragment main chain atoms: [31, 51, 35, 46, 36]
  Fragment all atoms: [31, 126, 127, 29, 122, 123, 43, 144, 51, 35, 134, 135, 46, 147, 52, 36, 136, 137, 54]
  

• C₉H₁₇O₆
  Fragment probability: 0.81
  Fragment mass: 272.18890000000005
  Fragment main chain atoms: [32, 52, 46, 36, 54, 55, 53, 34, 45, 33]
  Fragment all atoms: [32, 128, 129, 30, 124, 125, 44, 145, 52, 46, 147, 35, 134, 135, 51, 36, 136, 137, 54, 55, 53, 34, 132, 133, 45, 146, 48, 149, 33, 130, 131, 47, 148]
  

• C₇H₁₂O₄
  Fragment probability: 0.71
  Fragment mass: 241.15510000000003
  Fragment main chain atoms: [32, 52, 46, 36, 54, 55, 53, 34]
  Fragment all atoms: [32, 128, 129, 30, 124, 125, 44, 145, 52, 46, 147, 35, 134, 135, 51, 36, 136, 137, 54, 55, 53, 34, 132, 133]
  

• C₆H₁₀O₃
  Fragment probability: 0.67
  Fragment mass: 117.12279999999998
  Fragment main chain atoms: [32, 52, 46, 35]
  Fragment all atoms: [32, 128, 129, 30, 124, 125, 44, 145, 52, 46, 147, 36, 136, 137, 54, 35, 134, 135, 51]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 91.0856
  Fragment main chain atoms: [33, 45, 34]
  Fragment all atoms: [33, 130, 131, 47, 148, 45, 146, 48, 149, 34, 132, 133, 53]
  

• C₆H₁₂O₆
  Fragment probability: 1.00
  Fragment mass: 244.13590000000008
  Fragment main chain atoms: [33, 45, 34, 53, 55, 54, 36, 46, 35]
  Fragment all atoms: [33, 130, 131, 47, 148, 45, 146, 48, 149, 34, 132, 133, 53, 55, 54, 36, 136, 137, 46, 147, 52, 35, 134, 135, 51]
  

• C₄H₉O₄
  Fragment probability: 0.99
  Fragment mass: 214.11000000000004
  Fragment main chain atoms: [33, 45, 34, 53, 55, 54, 36]
  Fragment all atoms: [33, 130, 131, 47, 148, 45, 146, 48, 149, 34, 132, 133, 53, 55, 54, 36, 136, 137]
  

• C₄H₇O₄
  Fragment probability: 0.99
  Fragment mass: 213.10210000000004
  Fragment main chain atoms: [34, 53, 55, 54, 36, 46, 35]
  Fragment all atoms: [34, 132, 133, 53, 55, 54, 36, 136, 137, 46, 147, 52, 35, 134, 135, 51]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 183.0762
  Fragment main chain atoms: [34, 53, 55, 54, 36]
  Fragment all atoms: [34, 132, 133, 53, 55, 54, 36, 136, 137]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [35, 46, 36]
  Fragment all atoms: [35, 134, 135, 51, 46, 147, 52, 36, 136, 137, 54]
  

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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