(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 446
File name: alatis_output_compound.sdf
|
Formula: Br1C28H23N2O6 Compound mass: 563.3950999999986 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.97
- Compound probability: 0.11
List of identified carbohydrate fragments:
-
C2H3O2
Fragment probability: 0.97
Fragment mass: 69.06190000000001
Fragment main chain atoms: [28, 37, 1]
Fragment all atoms: [28, 36, 37, 1, 38, 39, 40]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 446 | 2ZDU |
| 46C | 2ZDT |
| HI4 | 3TYQ |
| 053 | 3SKA |
| 08E | 3U4O |
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.