(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: E86
File name: alatis_output_compound.sdf
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Formula: C24Cl1H22N5O2 Compound mass: 447.9159000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.28
List of identified carbohydrate fragments:
-
C6H6N1O2
Fragment probability: 0.38
Fragment mass: 110.11370000000001
Fragment main chain atoms: [14, 21, 28, 23]
Fragment all atoms: [14, 48, 49, 31, 54, 21, 50, 16, 7, 8, 41, 42, 28, 23, 32]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| E86 | 3I60 |
| Z48 | 3I5Z 3I4B |
| 390 | 6OPK 4QTE |
| E57 | 4FV6 |
| EK9 | 4FV5 |
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.