(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: A93
File name: alatis_output_compound.sdf
|
Formula: C23F1H19O3 Compound mass: 362.3927999999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.25
- Compound probability: 0.07
List of identified carbohydrate fragments:
-
C2H2
Fragment probability: 0.25
Fragment mass: 50.0586
Fragment main chain atoms: [6, 7]
Fragment all atoms: [6, 37, 7, 38]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| A93 | 3HJ0 |
| XOS | 5U4B |
| 4RG | 3T55 |
| XLO | 5U4D |
| 02S | 5QEC |
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
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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.