(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 4QY
File name: alatis_output_compound.sdf
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Formula: C8H16N1O9P1 Compound mass: 301.18710000000016 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.79
List of identified carbohydrate fragments:
-
C8H14N1O6
Fragment probability: 1.00
Fragment mass: 220.19930000000005
Fragment main chain atoms: [8, 18, 4, 6, 7, 5, 3, 30, 1, 10, 9, 13, 29, 33, 27, 11, 31, 28, 12, 32]
Fragment all atoms: [8, 18, 4, 25, 2, 23, 24, 17, 6, 7, 5, 26, 3, 30, 1, 20, 21, 22, 10, 9, 13, 29, 33, 27, 11, 31, 28, 12, 32]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 16G | 2VXK 4ZSK 1FRZ 4U0W 5OAW 1NE7 2WU1 1FS5 2DKC 1I1D 4AG9 1HOT 6FV4 3IGS 2O28 |
| 0AT | |
| 4QY | 4ZSK |
| BMX | 4IVN 2YI1 |
| GN4 | 6DFE |
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:
- The custom source code, developed using Python3 in the Linux environment. This work is copyrighted under the terms of GPL, and the results are released under CC0 1.0 Universal of the Open Science Framework. The web-service and the source codes are provided on an “as is” basis without warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when CTPIC publications are cited.
- The NetwrokX library is used in the CTPIC source codes.
- The Open Babel software package is used in the CTPIC source codes.