(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 296
File name: alatis_output_compound.sdf
|
Formula: C10F2H11N1O3 Compound mass: 231.1956000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.93
- Compound probability: 0.25
List of identified carbohydrate fragments:
-
C2H1O2
Fragment probability: 0.93
Fragment mass: 86.06920000000001
Fragment main chain atoms: [9, 10]
Fragment all atoms: [9, 15, 14, 27, 10]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 296 | 2RJS |
| 247 | 2QVE |
| BQ7 | 4C5R 4C5S |
| ZGC | 3P6E |
| 0A1 | 5LO3 5CGI 5YQB 6S1V 6S1U 3QTC 5YQ1 |
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
Disclaimer:
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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.