(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 502
File name: alatis_output_compound.sdf
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Formula: C11H16N4O3 Compound mass: 252.26910000000012 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.61
- Compound probability: 0.39
List of identified carbohydrate fragments:
-
C4H7N1O2
Fragment probability: 0.61
Fragment mass: 86.1121
Fragment main chain atoms: [2, 18, 10]
Fragment all atoms: [2, 22, 23, 1, 19, 20, 21, 18, 10, 7, 29, 30, 15, 16]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 502 | 5CCQ |
| 4ZM | 5CBU |
| EA4 | 6GS6 4XNC 3RDD 3RDC 4ZSC |
| F1Z | 6GJY |
| 4ZL | 5CBT |
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.