(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: N85
File name: alatis_output_compound.sdf
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Formula: C16H19N3O7 Compound mass: 365.33719999999994 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.58
List of identified carbohydrate fragments:
-
C7H12N2O6
Fragment probability: 1.00
Fragment mass: 249.1975000000001
Fragment main chain atoms: [13, 12, 11, 10, 26, 15, 16, 41, 18, 25, 19, 23, 37, 45, 22, 36, 44, 21, 35, 43]
Fragment all atoms: [13, 12, 11, 10, 34, 6, 32, 33, 20, 42, 26, 15, 38, 16, 41, 18, 25, 19, 23, 37, 45, 22, 36, 44, 21, 35, 43]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| N85 | 3ZCV |
| T68 | 3ZCU |
| NBX | 2QN9 |
| CAW | 3ZCS |
| VMP | 3ZCT |
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.