(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 470
File name: alatis_output_compound.sdf
|
Formula: C28H35N1 Compound mass: 385.5828 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.31
- Compound probability: 0.14
List of identified carbohydrate fragments:
-
C4H5
Fragment probability: 0.31
Fragment mass: 65.09299999999999
Fragment main chain atoms: [14, 22]
Fragment all atoms: [14, 52, 5, 40, 41, 3, 36, 37, 22]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 470 | 3PLZ |
| N27 | 6OR1 |
| 1GA | 4RNQ 4DI5 |
| 2LQ | 4PBT |
| 3RB | 4RFW |
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.