(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: B68
File name: alatis_output_compound.sdf
|
Formula: C19F3H18N3O6 Compound mass: 441.3572 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.67
- Compound probability: 0.26
List of identified carbohydrate fragments:
-
C4H6N1O3
Fragment probability: 0.67
Fragment mass: 85.0811
Fragment main chain atoms: [10, 18, 2]
Fragment all atoms: [10, 45, 46, 31, 18, 17, 27, 24, 28, 49, 2, 35, 36, 37]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| B68 | 3B68 |
| FHM | 2AXA 2AX8 2AX7 |
| B67 | 3B67 |
| RLJ | 3RLJ |
| RLL | 3RLL |
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.