(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 3GE
File name: alatis_output_compound.sdf
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Formula: C9H18N1O6S1 Compound mass: 268.3066000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.66
- Compound probability: 0.82
List of identified carbohydrate fragments:
-
C9H17N1O4
Fragment probability: 0.66
Fragment mass: 174.17400000000004
Fragment main chain atoms: [4, 6, 3, 10, 7, 8]
Fragment all atoms: [4, 26, 27, 11, 33, 6, 30, 5, 28, 29, 12, 34, 3, 24, 25, 10, 7, 31, 9, 1, 2, 18, 19, 20, 21, 22, 23, 8, 14, 13, 35]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 3GE | 4R3B |
| 7UC | 5WSY |
| 3GC | 2BU3 3KAK 5OES 1M0W 4X8D |
| HY3 | 2G66 6R77 |
| CSX | 6GAX 5OL5 5JCX 4WCF 1T6D 4UOU 6CTY 6GD4 5V0G 4CM8 5KHI 4CC4 4UCX 3FMI 1J0X 3JQG 5VGM 4IHZ 1P1V 4D4U 5KTA 3E9K 6EDW 2VYN 6EX8 2WAN 3JQD 4UQP 4CLR 3GN1 3FMF 4UCQ 6GB4 4LJD 4WBT 5KHH 4UPV 3KLC 4UPE 3G3M 5BOS 1QFM 6CIG 6QYA 5DW4 4UQL 3JQ9 4CMI 5LZH 4CLO 2NR6 6GB0 3UK7 1OZU 3BMO 6N9K 3FN6 5IRC 2FJT 5E5H 4D3Y 4C1Y 6EDZ 3JQA 6RZQ 4E1O 1PQF 2YHI 5K9Y 3JQF 4A67 1PPY 3CQZ 4URH 4II0 3JQ7 3CQQ 5KHK 5JDC 5N0O 3JQ8 4CM9 4WCA 6CNY 2YHU 3FPA 2X8J 1PQH 3BMN 3ZVL 2V8F 3ZXF 5Z47 2W9Y 6DGS 1RFE 2H2A 6QYQ 4WKQ 5F38 3BMQ 2HZP 4WRG 3JQB 5V5G 5L42 2IOS 4GVO 5L4N 6CZK 2WD7 4M2Q 3TYK 3URZ 4CHJ 2CDU 3ZVN 3UWE 6EXO 2HKP 2P1F 3DWC 3ULK 6GBC 3BMC 4D3Z 2WSD 5K6A 2X87 6HNR 4CM4 3FSE 5KHG 4AKP 5JSU 3IVZ 6GB9 2GCO 3MC3 4AH5 3DU4 4CME 5V5I 6GBF 5FPA 1XVQ 4DPZ 6HOW 1F8W 6EDD 5O13 4AKO 1XJ0 6ETD 2VUM 3OT1 5JDI 6EXV 3CS1 3R2Q 3QQD 5FP9 3QOR 5MU3 1YG9 5JCJ 5JT1 1K83 2VYV 3ZE6 5NCU |
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.