(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: UD1
File name: alatis_output_compound.sdf
|
Formula: C17H27N3O17P2 Compound mass: 607.3526999999982 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.64
List of identified carbohydrate fragments:
-
C8H14N1O6
Fragment probability: 1.00
Fragment mass: 220.19930000000002
Fragment main chain atoms: [13, 11, 7, 35, 16, 10, 6, 58, 1, 18, 22, 26, 54, 63, 24, 52, 61]
Fragment all atoms: [13, 11, 7, 49, 4, 45, 46, 21, 60, 35, 16, 57, 36, 10, 51, 6, 58, 1, 40, 41, 42, 18, 22, 26, 54, 63, 24, 52, 61]
-
C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.12100000000004
Fragment main chain atoms: [34, 15, 14, 12, 8]
Fragment all atoms: [34, 15, 56, 20, 14, 55, 27, 64, 12, 53, 25, 62, 8, 50, 5, 47, 48, 33]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| UD1 | 3VCY 5DEP 1JV1 4GZ5 3V4T 6H2N 6F30 2PUT 6H4M 5H63 6D9D 2POC 1ON6 2PUV 2YQS 3KR6 4R7U 2IU9 2OI7 2IU8 2OI6 6G9V 5BJV 3ST8 1I3N 6H21 2GN4 6K0H 1HZJ 3SWA 1FWY 2GN6 2FNU 5DLD 4NES 2OI5 1VGV 1FOA 3D8V 1LRK 6BWC 3Q8X 1UAE 6D9E 4MIX 5TZJ 2RL2 4HOC 4X7M 3UPK 4G87 4G3Q 3KQJ 4N3C 3SPT 3VPS 4FKZ 1I3M 3DJ4 3BEO 1JVD 4G3P 5TZE 2YQJ 6FWZ 1HV9 1LRJ 6Q0Y 2V0I 4WAD 3S2U 2JF3 2RL1 3LTH 1HM9 4G3S 1NLM 4R37 1G97 |
| UD2 | 6EJI 4CJC 4CJ8 1OQM 3SWI 1JVG 3RUC 4D0T 6IWR 6EGS 1OMZ 1JV3 2Z87 1R81 3LU1 6D9A 6D99 6GX1 1SB8 |
| UPM | |
| EPZ | 3SU9 3SWD 6EPH 6DNT 6Q03 3SWG 3SWE 6Q0A |
| BNW | 6EPI |
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.