(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: NGC
File name: alatis_output_compound.sdf
|
Formula: C11H19N1O10 Compound mass: 325.26850000000013 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C10H15N1O8
Fragment probability: 1.00
Fragment mass: 247.20150000000007
Fragment main chain atoms: [4, 7, 9, 22, 11, 1, 6, 34, 3, 17, 12, 15, 29, 37]
Fragment all atoms: [4, 7, 31, 9, 33, 8, 32, 5, 30, 18, 39, 22, 11, 10, 19, 20, 40, 21, 41, 1, 23, 24, 6, 34, 3, 27, 28, 14, 36, 17, 12, 15, 29, 37]
-
C2H5O2
Fragment probability: 0.97
Fragment mass: 74.0783
Fragment main chain atoms: [2, 5]
Fragment all atoms: [2, 25, 26, 13, 35, 5, 30, 16, 38]
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C3H7O3
Fragment probability: 0.98
Fragment mass: 103.09630000000001
Fragment main chain atoms: [2, 5, 8]
Fragment all atoms: [2, 25, 26, 13, 35, 5, 30, 16, 38, 8, 32, 18, 39]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| NGE | 2WX9 2WYK 5YYB 6S04 |
| NGC | 4POT 3DWP 6E7H 3DWQ 5EQ3 |
| 18D | 4K6W 2WGT 4K6V |
| SI2 | |
| NAN |
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.