(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 357
File name: alatis_output_compound.sdf
|
Formula: C20H28N2O2 Compound mass: 328.4474 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.21
List of identified carbohydrate fragments:
-
C3H7N1O1
Fragment probability: 0.50
Fragment mass: 73.0935
Fragment main chain atoms: [11, 24, 5]
Fragment all atoms: [11, 47, 48, 10, 45, 46, 22, 24, 5, 37, 38, 39]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 357 | 2BAN |
| W30 | 5FW0 |
| WOS | 5FVP |
| EMH | 5XV7 3AOX |
| 7HU | 5M6F |
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.