(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HV4
File name: alatis_output_compound.sdf
|
Formula: C13H9N1O2S2 Compound mass: 275.3457 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.17
List of identified carbohydrate fragments:
-
C2H2O1
Fragment probability: 0.50
Fragment mass: 55.0552
Fragment main chain atoms: [7, 2]
Fragment all atoms: [7, 24, 25, 16, 2]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| HV4 | 6E5A |
| BU7 | 6ASC |
| BYM | 2A4Z |
| GN8 | 2P6F |
| GDY | 6DGR |
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.