(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HC8
File name: alatis_output_compound.sdf
|
Formula: C16H16O5 Compound mass: 288.29460000000006 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.62
- Compound probability: 0.14
List of identified carbohydrate fragments:
-
C2H3O1
Fragment probability: 0.62
Fragment mass: 39.0558
Fragment main chain atoms: [2, 9]
Fragment all atoms: [2, 25, 26, 27, 9, 18]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| HC8 | 3HRR |
| 7NP | 4PNC |
| 718 | 5SWR |
| 2FY | 2YE4 |
| TMY | 3V3Q |
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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- The NetwrokX library is used in the CTPIC source codes.
- The Open Babel software package is used in the CTPIC source codes.