(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: TAM
File name: alatis_output_compound.sdf
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Formula: C7H17N1O3 Compound mass: 163.21410000000012 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.60
- Compound probability: 1.00
List of identified carbohydrate fragments:
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C7H14N1O2
Fragment probability: 0.60
Fragment mass: 116.1578
Fragment main chain atoms: [4, 1, 7, 2, 5]
Fragment all atoms: [4, 18, 19, 9, 26, 1, 12, 13, 7, 3, 16, 17, 6, 22, 23, 8, 2, 14, 15, 5, 20, 21, 10, 27]
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C7H14N1O2
Fragment probability: 0.60
Fragment mass: 116.1578
Fragment main chain atoms: [4, 1, 7, 3, 6]
Fragment all atoms: [4, 18, 19, 9, 26, 1, 12, 13, 7, 2, 14, 15, 5, 20, 21, 8, 3, 16, 17, 6, 22, 23, 11, 28]
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C3H5O1
Fragment probability: 0.58
Fragment mass: 85.124
Fragment main chain atoms: [4, 1, 7]
Fragment all atoms: [4, 18, 19, 9, 26, 1, 12, 13, 7]
-
C7H14N1O2
Fragment probability: 0.60
Fragment mass: 116.1578
Fragment main chain atoms: [5, 2, 7, 3, 6]
Fragment all atoms: [5, 20, 21, 10, 27, 2, 14, 15, 7, 1, 12, 13, 4, 18, 19, 8, 3, 16, 17, 6, 22, 23, 11, 28]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| TAM | 5MR0 4XKA 2ULL 4XKO 2IWV 5OKZ 3S11 3THR 4AHV 5VTW 3QED 5MV7 4CZA 2YP5 2YOF 3NSG 4AHT 4FQC 2R4J 6RZD 2C4K 5Z9J 4EAK 3GW6 1S9A 4CBJ 5L73 4OBX 3WYH 3WL4 6BSJ 6I8X 3ZET 2YGG 4CNI 6QA2 4GKZ 3ICA 4AH9 4X6R 4CZ8 5J7X 3ZK1 5YTU 2QCU 4L15 2YP4 4AU9 3JYF 3SSX 6BKQ 5HFM 4LIU 2YP3 6MOS 2DM6 2YP7 6JFJ 3TBC 3GMV 4OBW 3UAS 3ZUD 4MTK 4JFD 4CDB 3TKJ 4MTT 3B0A 6HKJ 2YP8 6H2A 5I0W 2YP2 4CZB 1TAL 6H7Y 2XWC 4V1H 1Q4N 2XDW 2YP9 2QCS 4EAG 6BKM 4HRY 4XL8 4BMN 3THS 3B9X 5I5L 4WNX 5MQZ 4BCC 6CG6 4BCD 5VTV 6BSH 2JJR 3HEZ 4BEM 6C5H 3GUI 3GXP 3T92 5K1C 2XL9 4JES 4BCB |
| DCL | 5MF8 4Y74 4Y6Z 4Y8I 5MF3 5M9Y 5FGH 2R9B 4Y8J 1DS3 4Y8P 3SBN 4Y3Y 4Y8K |
| 40S | 3X2K 3X2I 3X2G 3X2H 3X2J 3X2L |
| 9JE | 6S6A 5O3M 6S6D |
| LOL |
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.