(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 421
File name: alatis_output_compound.sdf
|
Formula: C21H19N3O4 Compound mass: 377.3925 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.97
- Compound probability: 0.14
List of identified carbohydrate fragments:
-
C2H3O2
Fragment probability: 0.97
Fragment mass: 55.0552
Fragment main chain atoms: [21, 28, 2]
Fragment all atoms: [21, 27, 28, 2, 32, 33, 34]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 421 | 1ZSK |
| 709 | 1ZSJ |
| 1LR | 4JPF |
| 0BW | 3UR4 |
| 135 | 6QHC 1GJA |
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.