(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 9D5
File name: alatis_output_compound.sdf
|
Formula: C17H19N3O2 Compound mass: 297.3509 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.43
- Compound probability: 0.23
List of identified carbohydrate fragments:
-
C3H8N1O1
Fragment probability: 0.43
Fragment mass: 100.1188
Fragment main chain atoms: [11, 10, 20, 1]
Fragment all atoms: [11, 36, 37, 21, 41, 10, 34, 35, 20, 1, 23, 24, 25]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 9D5 | 5NXE |
| NKI | 5AKW |
| P69 | 5X72 |
| P59 | 5X72 5X73 |
| GN5 | 5AL1 |
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.