(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 7C5
File name: alatis_output_compound.sdf
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Formula: C17H16N10O6 Compound mass: 456.37170000000003 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.36
List of identified carbohydrate fragments:
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C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [9, 10, 15, 33, 6]
Fragment all atoms: [9, 40, 28, 48, 10, 41, 29, 49, 15, 42, 27, 33, 6, 39, 2, 35, 36, 32]
-
C2H2O2
Fragment probability: 0.95
Fragment mass: 97.07199999999999
Fragment main chain atoms: [2, 32, 16]
Fragment all atoms: [2, 35, 36, 32, 16, 31]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 7C5 | 5TH5 |
| KB7 | 6N3V |
| KBD | 6N3X |
| KBJ | 6N3W |
| HHJ | 6N3Y |
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.