(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 7QD
File name: alatis_output_compound.sdf
|
Formula: C7H8O8 Compound mass: 220.13330000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.96
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C7H8O8
Fragment probability: 0.80
Fragment mass: 203.12600000000003
Fragment main chain atoms: [4, 2, 7, 1, 3, 5]
Fragment all atoms: [4, 9, 10, 20, 2, 18, 19, 7, 6, 13, 14, 22, 15, 23, 1, 16, 17, 3, 8, 5, 11, 12, 21]
-
C6H7O6
Fragment probability: 0.96
Fragment mass: 187.1266
Fragment main chain atoms: [4, 2, 7, 1, 3]
Fragment all atoms: [4, 9, 10, 20, 2, 18, 19, 7, 6, 13, 14, 22, 15, 23, 1, 16, 17, 3, 8]
-
C7H7O6
Fragment probability: 0.68
Fragment mass: 158.10860000000002
Fragment main chain atoms: [5, 3, 1, 7, 6]
Fragment all atoms: [5, 11, 12, 21, 3, 8, 1, 16, 17, 7, 2, 18, 19, 4, 15, 23, 6, 13, 14, 22]
-
C4H3O3
Fragment probability: 0.56
Fragment mass: 71.05460000000001
Fragment main chain atoms: [5, 3]
Fragment all atoms: [5, 11, 12, 21, 3, 1, 16, 17, 7, 8]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 7QD | 6DXQ |
| KGR | |
| HCA | 1G20 1M1N 2AFK 6O7P 1QH8 6O7O 2AFH 6O7L 5VQ3 6O7S 2AFI 5BVG 6OP1 1M34 1G21 5N6Y 6FEA 5IJY 5VQ4 5CX1 1M1Y 1QGU 6O7M 4WES 6BBL 4WNA 4WN9 2MIN 3U7Q 5KOJ 4WZB 1MIO 2ZTK 6O7N 6OP2 5KOH 1FP4 4TKV 6CDK 4XPI 4WZA 3MIN 5VPW 6OP3 6O7Q 1N2C 4TKU 6O7R 5BVH 3K1A 4ND8 6OP4 1QH1 |
| 48Y | 5HN4 4YB4 |
| GLR | 3PWG 1EC8 3PWI 1JDF |
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.