(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: KPL
File name: alatis_output_compound.sdf
|
Formula: C6H10O4 Compound mass: 146.14080000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.92
- Compound probability: 1.00
List of identified carbohydrate fragments:
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C6H10O4
Fragment probability: 0.75
Fragment mass: 146.1408
Fragment main chain atoms: [3, 6, 4, 5]
Fragment all atoms: [3, 17, 18, 7, 19, 6, 1, 2, 11, 12, 13, 14, 15, 16, 4, 8, 5, 9, 10, 20]
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C6H9O2
Fragment probability: 0.54
Fragment mass: 85.12400000000001
Fragment main chain atoms: [3, 6, 1]
Fragment all atoms: [3, 17, 18, 7, 19, 6, 4, 2, 5, 8, 14, 15, 16, 1, 11, 12, 13]
-
C5H9O2
Fragment probability: 0.65
Fragment mass: 130.1414
Fragment main chain atoms: [3, 6, 4]
Fragment all atoms: [3, 17, 18, 7, 19, 6, 1, 2, 11, 12, 13, 14, 15, 16, 4, 8]
-
C2H3O1
Fragment probability: 0.62
Fragment mass: 85.12400000000001
Fragment main chain atoms: [3, 6]
Fragment all atoms: [3, 17, 18, 7, 19, 6]
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C6H9O3
Fragment probability: 0.62
Fragment mass: 69.03880000000001
Fragment main chain atoms: [5, 4]
Fragment all atoms: [5, 9, 10, 20, 4, 6, 1, 2, 3, 11, 12, 13, 14, 15, 16, 17, 18, 8]
-
C3H1O3
Fragment probability: 0.92
Fragment mass: 146.14080000000004
Fragment main chain atoms: [5, 4, 6]
Fragment all atoms: [5, 9, 10, 20, 4, 8, 6]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| VGX | 5DQL |
| KPL | 1M3U 5AYV |
| OAA | 2H12 4JAG 1CSR 6MYS 1L0V 1SGJ 3SFD 5UQR 6BON 3RQ1 6AT3 2IFC 4HG5 2QF2 1NEN 6MYQ 4RKD 2PXZ 4A2L 1KFY 5CTS 2R26 6BOL 4WLO 1CSH 4TVM 5UQU 4TV6 3MSU 5NQQ 1KF6 5FYV 4CTS 3L99 1OAA 1CSI 1RQE 4ROS 6MYO 6ABY 5FXX 1B8U 1NEK 6BOO 2QF1 1CSS 3P4Q 3SFE 3PDB 2BYO 5ZI4 5UZP 2WQY 2ACZ 1AL6 4NNB 6MYT 1NAS 6MYR 6MYP 6MYU 1Z6K |
| LTH | 4PE6 |
| EAX | 4PDH 4P9K 4PDD |
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.