(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: OLC
File name: alatis_output_compound.sdf
|
Formula: C21H40O4 Compound mass: 356.53830000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.98
- Compound probability: 0.64
List of identified carbohydrate fragments:
-
C3H7O3
Fragment probability: 0.98
Fragment mass: 91.0856
Fragment main chain atoms: [18, 20, 19]
Fragment all atoms: [18, 59, 60, 22, 64, 20, 63, 23, 65, 19, 61, 62, 25]
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C6H11O4
Fragment probability: 0.79
Fragment mass: 117.1228
Fragment main chain atoms: [18, 20, 19, 25, 21]
Fragment all atoms: [18, 59, 60, 22, 64, 20, 63, 23, 65, 19, 61, 62, 25, 21, 17, 57, 58, 16, 55, 56, 24]
-
C4H6O2
Fragment probability: 0.62
Fragment mass: 86.089
Fragment main chain atoms: [19, 25, 21]
Fragment all atoms: [19, 61, 62, 25, 21, 17, 57, 58, 16, 55, 56, 24]
-
C6H10
Fragment probability: 0.42
Fragment mass: 54.090199999999996
Fragment main chain atoms: [9, 10]
Fragment all atoms: [9, 43, 8, 41, 42, 7, 39, 40, 10, 44, 11, 45, 46, 12, 47, 48]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 79N | 4UXZ 4UYO |
| A6L | 6A94 |
| 78N | 4AZL 5OXO 5OXN 5OXK 5OXL 5OXM 4B61 4D2D 4D2B 5OXP 4D2E 3ZE3 6EIA 5DWK 4UVM 4BRB 5OXQ 6GHJ 4D2C 4AFK 4XNL 4US4 |
| 7E8 | 5BZ3 2YEV |
| OLB | 5LX9 5IUB 4QKM 6O3C 5IU8 5ITC 5IUA 5NM2 6H59 6NC9 6NC6 5VRA 5AX1 5T77 5LWY 5IU7 6PS2 5AWZ 5IU4 4X5M 4EA3 6GYH 4IB4 6G7O 5K2D 5ITE 6JO0 5KKH 4QK7 5K2B 5VRH 4UG2 4E1S 5AX0 4EIY 4E1T 6BMM 4IAR 6AQF 6SQG 5LXA 4QKC 4IKV 6PS7 5EH4 4KPP 5JTB |
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.