(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 233
File name: alatis_output_compound.sdf
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Formula: C14H26N2O8 Compound mass: 350.3638000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.71
List of identified carbohydrate fragments:
-
C10H18N1O6
Fragment probability: 1.00
Fragment mass: 234.22580000000008
Fragment main chain atoms: [12, 11, 10, 8, 24, 13, 9, 46, 5, 16, 18, 21, 43, 50, 20, 42, 49, 19, 41, 48]
Fragment all atoms: [12, 11, 10, 8, 40, 7, 38, 39, 17, 47, 24, 13, 44, 9, 46, 5, 34, 35, 3, 30, 31, 2, 28, 29, 16, 18, 21, 43, 50, 20, 42, 49, 19, 41, 48]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 233 | 1MD2 |
| NBG | 1XOI 1L5Q 5D9P 3DDS 1WW2 3CEJ 3DDW 1L7X 5OYD 1EXV 3CEM 1L5S 3CEH 1EM6 3DD1 2PRJ 1FC0 1L5R |
| 9GP | 3G2J |
| CR1 | 1FU7 |
| NTF | 1WW3 |
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.