(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: NPR
File name: alatis_output_compound.sdf
|
Formula: C9H13N5O4 Compound mass: 255.2301000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.97
- Compound probability: 0.50
List of identified carbohydrate fragments:
-
C2H5O2
Fragment probability: 0.97
Fragment mass: 74.0783
Fragment main chain atoms: [2, 4]
Fragment all atoms: [2, 21, 22, 15, 29, 4, 23, 16, 30]
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C5H9N1O3
Fragment probability: 0.68
Fragment mass: 100.09570000000001
Fragment main chain atoms: [2, 4, 6]
Fragment all atoms: [2, 21, 22, 15, 29, 4, 23, 16, 30, 6, 24, 3, 1, 19, 20, 12, 17, 31]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| NPR | 1U68 |
| HBL | |
| HBI | 2G6N 2FC2 1DR3 1WPL 5JK5 1DR1 3E7T 2G6I 1E92 1DMW 5JK8 1DCP 2BF7 1JWK 5ZER 1LTZ 5ZFK 1MLW 2BHJ 1DR6 2FC1 2TOH 2G6L 1LRM 1DR4 |
| B61 | 3H2M |
| HHP |
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.