(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 6YL
File name: alatis_output_compound.sdf
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Formula: C21F1H24N5O2 Compound mass: 397.4450000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.14
List of identified carbohydrate fragments:
-
C2H3N1O1
Fragment probability: 0.50
Fragment mass: 82.1036
Fragment main chain atoms: [4, 26, 21]
Fragment all atoms: [4, 39, 40, 41, 26, 21, 28]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 6YL | 5KZ0 |
| IV7 | 4CMU |
| 5P8 | 4CLI 5A9U 4CLJ 5AA9 4UXL 5AA8 |
| QB4 | 4CLJ |
| 53P | 5A9U |
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.