(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 158
File name: alatis_output_compound.sdf
|
Formula: C7H11N1O4S1 Compound mass: 205.23110000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.59
- Compound probability: 0.69
List of identified carbohydrate fragments:
-
C5H7N1O3
Fragment probability: 0.59
Fragment mass: 130.1216
Fragment main chain atoms: [7, 2, 5, 4, 1]
Fragment all atoms: [7, 11, 12, 23, 2, 17, 18, 5, 21, 8, 4, 9, 1, 14, 15, 16]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 158 | 1NME 1RWK |
| C5S | 6AZS |
| HGS | 3KAL |
| J9A | 6M7Y |
| WJZ | 5A5Z |
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.