(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 09G
File name: alatis_output_compound.sdf
|
Formula: Br1C20H16N3O3 Compound mass: 426.2627 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.37
- Compound probability: 0.37
List of identified carbohydrate fragments:
-
C7H7N1O2
Fragment probability: 0.37
Fragment mass: 82.0805
Fragment main chain atoms: [10, 27, 18]
Fragment all atoms: [10, 37, 38, 12, 7, 5, 34, 32, 27, 18, 17, 41, 8, 35, 36, 23, 25]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 09G | 3UDY |
| 09B | 3UDN |
| 09A | 3UDM |
| 095 | 3UDK |
| 092 | 3UDJ |
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.