(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 279
File name: alatis_output_compound.sdf
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Formula: C19H22N6O3 Compound mass: 382.41550000000007 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.78
- Compound probability: 0.36
List of identified carbohydrate fragments:
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C3H5N1O1
Fragment probability: 0.50
Fragment mass: 68.0969
Fragment main chain atoms: [1, 5, 20, 19]
Fragment all atoms: [1, 29, 30, 31, 5, 41, 42, 20, 19, 27]
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C2H3N1O2
Fragment probability: 0.78
Fragment mass: 70.0698
Fragment main chain atoms: [4, 28, 24, 18]
Fragment all atoms: [4, 38, 39, 40, 28, 24, 18, 26]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 279 | 2RG5 |
| 287 | 2RG6 |
| 38P | 3MVL |
| P39 | 3BV3 |
| 39P | 3MVM |
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.