(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 70E
File name: alatis_output_compound.sdf
|
Formula: C42H82O8 Compound mass: 715.0923999999957 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.34
List of identified carbohydrate fragments:
-
C6H11O6
Fragment probability: 1.00
Fragment mass: 179.14750000000006
Fragment main chain atoms: [50, 42, 40, 39, 38, 37, 48, 127, 132, 46, 126, 131, 125, 45, 130, 124, 44, 129]
Fragment all atoms: [50, 42, 40, 39, 38, 37, 123, 34, 119, 120, 49, 48, 127, 132, 46, 126, 131, 125, 45, 130, 124, 44, 129]
-
C5H6O2
Fragment probability: 0.50
Fragment mass: 84.0732
Fragment main chain atoms: [34, 49, 41]
Fragment all atoms: [34, 119, 120, 49, 41, 35, 121, 32, 36, 115, 116, 122, 47]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 70E | 5L2J 5L2K |
| 9R2 | 5OCE |
| LMG | 6IJO 5XNL 3ARC 5ZZN 6JLO 4IXR 5KAF 3BZ1 2WSF 6NWA 6IJJ 3WU2 5GTI 6PFY 6JLK 6DHO 4UB8 6DHH 6JLM 4Y28 4TNH 4IXQ 4V62 4FBY 4UB6 5MX2 5WS6 6JEO 5OY0 4TNJ 5B5E 6JLN 5GTH 6J40 4V82 6DHP 6KAC 5L8R 5TIS 6JLL 6KAD 5E79 4YUU 3PRR 6JLP 5E7C 4TNK 5KAI 6DHE 3PRQ 6DHG 6PGK 6DHF 4TNI 5V2C 6J3Z 6JLU 4IL6 6J3Y 5XNM 4RVY 6KAF 3JCU 5H2F 6IGZ 5B66 3KZI 5WS5 4RKU 4PJ0 6JLJ 6HUM 1JB0 6K61 2WSE 2WSC 5ZF0 4FE1 6RQF 5ZJI 3BZ2 4XK8 6HQB 3LW5 6JO5 6JO6 3PCQ 4KT0 4L6V 1Q90 |
| DGD | 4PBU 6J3Y 5MX2 4TNK 5H2F 1RWT 3BZ2 4V82 4V62 6JLL 3A0H 5XNL 4YUU 6JLO 5B5E 3KZI 3WU2 6IJJ 4UB8 6J3Z 2AXT 4IXQ 6DHH 6DHG 5E7C 6DHP 4PJ0 5XNM 6DHO 6JLK 5GTH 6KAF 1PPR 4FBY 5WS6 5KAF 6J40 5KAI 4IL6 6JLU 4Y28 5GTI 5ZZN 4TNH 3JCU 3A0B 4TNI 6DHF 6KAD 6JLM 5B66 4TNJ 3PRR 5V2C 6DHE 6IGZ 6KAC 6IJO 3ARC 5E79 5OY0 3PRQ 2BHW 6JLJ 6JLP 4UB6 6JLN 4IXR 4Q54 5L8R 5TIS 4RVY 3BZ1 2X1Z 4RKU 6JO6 4XK8 6JO5 5ZGH 3V3C 2C9E 5WS5 6A2W 2X21 2X20 5ZGB 5ZJI |
| MGE | 3A0H 2AXT 3A0B |
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
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- 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.