(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: AO5
File name: alatis_output_compound.sdf
|
Formula: C15Cl1H22N3O3S1 Compound mass: 359.8706 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.60
- Compound probability: 0.26
List of identified carbohydrate fragments:
-
C2N2O2
Fragment probability: 0.60
Fragment mass: 96.08720000000001
Fragment main chain atoms: [15, 19, 18, 14]
Fragment all atoms: [15, 22, 19, 18, 14, 21]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| AO5 | 1R58 |
| AO1 | 1R5G |
| D5I | 4MGV |
| ARQ | 3AID |
| AO2 | 1R5H |
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.