(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: JBY
File name: alatis_output_compound.sdf
|
Formula: C14H15N3O4 Compound mass: 289.28600000000006 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.64
- Compound probability: 0.29
List of identified carbohydrate fragments:
-
C3H5N1O2
Fragment probability: 0.64
Fragment mass: 87.0771
Fragment main chain atoms: [14, 8, 1]
Fragment all atoms: [14, 21, 20, 36, 8, 32, 17, 1, 22, 23, 24]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| JBY | 6M9X |
| CR2 | 3O77 3ST2 6MAS 5WWK 4DKM 2G3O 4U2V 6AA2 2G6Y 5LTQ 5WJ2 4Z4M 4NDK 2DD9 6M9Z 3AKO 2G6X 6GEZ 3DQC 4JRB 3ST4 5WJ4 3DQ3 4HVF 3VHT 3SST 3ST0 3SSV 4Z4K 3DQL 1MYW 3DQ5 5FGU 5WJ3 5MWC 5LTP 6GEL 3O78 3SVE 3SSP 3DQN 3SVD 3DQJ 3AI5 3DPW 3W1C 3DQH 3DQ1 2DD7 3DQO 3DQD 1F0B 3SSK 3SVB 3DQM 6AA6 3SSH 4BDU 3W1D 3AI4 1F09 5LTR 3DQ7 3DQU 4JGE 2YFP 3SVC 3SS0 3DQA 3DQ2 3DQ4 4DKN 3DQ9 3DPX 4JF9 3SV5 4JEO 3SSL 3DQ6 5KTG 3DPZ 4NDJ 4ANJ 3SRY 3SSY 3DQ8 3V3D 3DQE 3DQK 3DQI 3DQF |
| CQR | |
| AYG | 2OTE 2OTB 2HQK |
| PIA | 5DU0 6GRM 2JAD 6GO8 1H6R 6AS9 2HQK 4Q9W 5O8A 5DTZ 5HBD 2OTB 6FP7 5HGE 4Q9X 5O8B 5DTY 4R6D 2OTE 6FP8 5O8C 5HW9 5DTX 6GQH 6GO9 5O89 6GQG |
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 Open Babel software package is used in the CTPIC source codes.