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

Submission ID: GXB
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₈H₁₀N₁O₆
  Fragment probability: 1.00
  Fragment mass: 187.14970000000005
  Fragment main chain atoms: [48, 67, 81, 85, 149, 91, 119, 258, 282]
  Fragment all atoms: [48, 240, 241, 67, 81, 262, 104, 85, 266, 83, 264, 69, 260, 133, 286, 149, 91, 89, 137, 138, 288, 147, 119, 258, 282]
  

• C₈H₁₀N₁O₆
  Fragment probability: 1.00
  Fragment mass: 187.14970000000005
  Fragment main chain atoms: [49, 68, 82, 86, 150, 92, 120, 259, 283]
  Fragment all atoms: [49, 242, 243, 68, 82, 263, 105, 86, 267, 84, 265, 70, 261, 134, 287, 150, 92, 90, 139, 140, 289, 148, 120, 259, 283]
  

• C₆H₁₂N₂O₂
  Fragment probability: 0.57
  Fragment mass: 146.18699999999998
  Fragment main chain atoms: [36, 141, 42, 44, 143, 38]
  Fragment all atoms: [36, 216, 217, 26, 196, 197, 98, 141, 42, 228, 229, 44, 232, 233, 143, 38, 220, 221, 28, 200, 201, 100]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [36, 141, 42]
  Fragment all atoms: [36, 216, 217, 26, 196, 197, 98, 141, 42, 228, 229, 44, 232, 233, 143]
  

• C₆H₁₂N₂O₂
  Fragment probability: 0.57
  Fragment mass: 146.18699999999998
  Fragment main chain atoms: [37, 142, 43, 45, 144, 39]
  Fragment all atoms: [37, 218, 219, 27, 198, 199, 99, 142, 43, 230, 231, 45, 234, 235, 144, 39, 222, 223, 29, 202, 203, 101]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [37, 142, 43]
  Fragment all atoms: [37, 218, 219, 27, 198, 199, 99, 142, 43, 230, 231, 45, 234, 235, 144]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [38, 143, 44, 42]
  Fragment all atoms: [38, 220, 221, 28, 200, 201, 100, 143, 44, 232, 233, 42, 228, 229, 141]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [39, 144, 45, 43]
  Fragment all atoms: [39, 222, 223, 29, 202, 203, 101, 144, 45, 234, 235, 43, 230, 231, 142]
  

• C₆H₁₂N₂O₂
  Fragment probability: 0.57
  Fragment mass: 146.18699999999998
  Fragment main chain atoms: [40, 145, 46, 47, 146, 41]
  Fragment all atoms: [40, 224, 225, 30, 204, 205, 102, 145, 46, 236, 237, 47, 238, 239, 146, 41, 226, 227, 31, 206, 207, 103]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [40, 145, 46]
  Fragment all atoms: [40, 224, 225, 30, 204, 205, 102, 145, 46, 236, 237, 47, 238, 239, 146]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [41, 146, 47, 46]
  Fragment all atoms: [41, 226, 227, 31, 206, 207, 103, 146, 47, 238, 239, 46, 236, 237, 145]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [54, 69]
  Fragment all atoms: [54, 250, 251, 114, 280, 69, 260, 121, 284]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [54, 69, 83]
  Fragment all atoms: [54, 250, 251, 114, 280, 69, 260, 121, 284, 83, 264, 133, 286]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [55, 70]
  Fragment all atoms: [55, 252, 253, 115, 281, 70, 261, 122, 285]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [55, 70, 84]
  Fragment all atoms: [55, 252, 253, 115, 281, 70, 261, 122, 285, 84, 265, 134, 287]
  

• C₅H₇N₂O₂
  Fragment probability: 0.46
  Fragment mass: 152.17339999999996
  Fragment main chain atoms: [1, 58, 94, 22, 32, 110, 87]
  Fragment all atoms: [1, 151, 152, 153, 58, 116, 94, 22, 188, 189, 32, 208, 209, 110, 87, 135]
  

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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