(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: RTL
File name: alatis_output_compound.sdf
|
Formula: C20H30O1 Compound mass: 286.45040000000006 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.75
- Compound probability: 0.33
List of identified carbohydrate fragments:
-
C2H4O1
Fragment probability: 0.75
Fragment mass: 56.0631
Fragment main chain atoms: [15, 13]
Fragment all atoms: [15, 49, 50, 21, 51, 13, 46]
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C2H3
Fragment probability: 0.38
Fragment mass: 53.0823
Fragment main chain atoms: [1, 16]
Fragment all atoms: [1, 22, 23, 24, 16]
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C2H3
Fragment probability: 0.38
Fragment mass: 53.0823
Fragment main chain atoms: [2, 17]
Fragment all atoms: [2, 25, 26, 27, 17]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| RTL | 4QZU 1MX8 1KT4 1EII 1KGL 4QZT 1RBP 4QYN 1FML 1KT3 3BSZ 5HBS 1FBM 5LJB 1FMJ 1QAB 1BRP 1KT6 1CRB 6PY0 1HBP 1KT5 5H8T 1GX8 1IIU 1AQB 5LJE 2RCT 5NU7 1KQW 1KT7 5LJC 5LJD |
| 9CR | 2NNH 1XLS 3UVV 1XDK 6A60 1EPB 1TYR 5JI0 1G5Y 4NQA 1FM6 6A5Z 3DZY 3LBD 3DZU 1XIU 1FBY 3E00 5UAN 3OAP 5Z12 5M24 6A5Y 1K74 1FM9 |
| 3KV | 4TNS |
| REA | 1CBS 2NNH 3FC6 3DZU 4NQA 3A9E 1FM6 1XDK 1EPB 1XLS 4DM8 3UVV 1N4H 4TNS 2VE3 1CBR 3OAP 1RLB 2ACL 3LBD 1XIU 3DZY 1TYR 1G5Y 3E00 1FEM 1K74 6EU9 5FHZ 2LBD 1FM9 1FBY 2G78 3FAL 2FR3 3CWK 5UAN 1GX9 |
| AZE | 1FEN 2G7B |
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.