(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: TBM
File name: alatis_output_compound.sdf
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Formula: C11H21N1O3 Compound mass: 215.28850000000017 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.64
- Compound probability: 0.93
List of identified carbohydrate fragments:
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C7H11N1O3
Fragment probability: 0.57
Fragment mass: 144.14810000000003
Fragment main chain atoms: [11, 9, 10, 8, 2]
Fragment all atoms: [11, 14, 15, 36, 9, 33, 12, 10, 34, 13, 35, 8, 32, 7, 30, 31, 6, 29, 2, 19, 20, 21]
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C5H8N1O3
Fragment probability: 0.64
Fragment mass: 146.1441
Fragment main chain atoms: [11, 9, 12, 4]
Fragment all atoms: [11, 14, 15, 36, 9, 33, 10, 34, 8, 32, 13, 35, 12, 4, 25, 26, 27]
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C2H4
Fragment probability: 0.50
Fragment mass: 41.0716
Fragment main chain atoms: [1, 5]
Fragment all atoms: [1, 16, 17, 18, 5, 28]
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C5H8
Fragment probability: 0.40
Fragment mass: 55.098099999999995
Fragment main chain atoms: [5, 6]
Fragment all atoms: [5, 28, 1, 16, 17, 18, 6, 29, 7, 30, 31, 8, 32]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BMT | 1CSA 2WFJ 1CYN 2POY 1CYB 2X7K 4YV9 1CWA 3CYS 3BO7 1IKF 1C5F 2RMA 2ESL 1CWI 4DGC 2RMC 1MIK 4TOT 1QNH 5HSV 4JJM 1M63 2X2C 1CWM 1CWJ 1CWF 1BCK 3EOV 2Z6W 1XQ7 6HMZ 1CWL 1CWC 1CWH 3PMP 2OJU 1CYA 1QNG 1MF8 4IPZ 1CWO 4HY7 |
| TBM | 1CWJ 1CWM |
| DMT | 2RMB 1CWB |
| TMB | |
| XXA | 3ODI |
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.