(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 5UK
File name: alatis_output_compound.sdf
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Formula: C7H9N1O6 Compound mass: 203.1491000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.93
- Compound probability: 1.00
List of identified carbohydrate fragments:
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C7H7N1O4
Fragment probability: 0.50
Fragment mass: 158.13170000000002
Fragment main chain atoms: [2, 3, 1, 4, 6]
Fragment all atoms: [2, 17, 18, 9, 21, 3, 10, 1, 15, 16, 4, 19, 5, 7, 8, 6, 12, 11, 22]
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C7H8N1O6
Fragment probability: 0.67
Fragment mass: 203.14910000000003
Fragment main chain atoms: [2, 3, 1, 4, 5, 7]
Fragment all atoms: [2, 17, 18, 9, 21, 3, 10, 1, 15, 16, 4, 19, 6, 12, 11, 22, 5, 8, 7, 13, 14, 23]
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C4H6O2
Fragment probability: 0.62
Fragment mass: 57.071
Fragment main chain atoms: [2, 3]
Fragment all atoms: [2, 17, 18, 9, 21, 3, 1, 15, 16, 4, 19, 10]
-
C6H7O4
Fragment probability: 0.62
Fragment mass: 188.1345
Fragment main chain atoms: [2, 3, 1, 4, 5]
Fragment all atoms: [2, 17, 18, 9, 21, 3, 10, 1, 15, 16, 4, 19, 6, 12, 11, 22, 5]
-
C6H5N1O4
Fragment probability: 0.50
Fragment mass: 144.1052
Fragment main chain atoms: [6, 4, 5, 7]
Fragment all atoms: [6, 12, 11, 22, 4, 19, 1, 15, 16, 3, 5, 8, 7, 13, 14, 23]
-
C5H4O2
Fragment probability: 0.40
Fragment mass: 129.0906
Fragment main chain atoms: [6, 4, 5]
Fragment all atoms: [6, 12, 11, 22, 4, 19, 1, 15, 16, 3, 5]
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C2H1O2
Fragment probability: 0.93
Fragment mass: 70.04670000000002
Fragment main chain atoms: [7, 5]
Fragment all atoms: [7, 13, 14, 23, 5]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 5UK | 5F3D |
| XQB | 6F48 |
| 2IT | 5GUD 5XWC |
| HCT | 3E3K 3DP8 |
| 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 |
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.