(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: B3P
File name: alatis_output_compound.sdf
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Formula: C11H26N2O6 Compound mass: 282.3329000000002 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.72
- Compound probability: 1.00
List of identified carbohydrate fragments:
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C4H9N1O3
Fragment probability: 0.72
Fragment mass: 105.1121
Fragment main chain atoms: [4, 10, 5]
Fragment all atoms: [4, 26, 27, 14, 40, 10, 6, 30, 31, 16, 42, 12, 5, 28, 29, 15, 41]
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C11H24N2O6
Fragment probability: 0.67
Fragment mass: 248.3183000000001
Fragment main chain atoms: [4, 10, 12, 2, 1, 3, 13, 11, 7]
Fragment all atoms: [4, 26, 27, 14, 40, 10, 5, 6, 28, 29, 15, 41, 30, 31, 16, 42, 12, 2, 22, 23, 1, 20, 21, 3, 24, 25, 13, 11, 8, 9, 34, 35, 18, 44, 36, 37, 19, 45, 7, 32, 33, 17, 43]
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C2H3O1
Fragment probability: 0.62
Fragment mass: 88.1048
Fragment main chain atoms: [4, 10]
Fragment all atoms: [4, 26, 27, 14, 40, 10]
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C8H15N2O3
Fragment probability: 0.58
Fragment mass: 231.31100000000006
Fragment main chain atoms: [4, 10, 12, 2, 1, 3, 13, 11]
Fragment all atoms: [4, 26, 27, 14, 40, 10, 5, 6, 28, 29, 15, 41, 30, 31, 16, 42, 12, 2, 22, 23, 1, 20, 21, 3, 24, 25, 13, 11]
-
C2H3O1
Fragment probability: 0.62
Fragment mass: 88.1048
Fragment main chain atoms: [5, 10]
Fragment all atoms: [5, 28, 29, 15, 41, 10]
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C2H3O1
Fragment probability: 0.62
Fragment mass: 88.1048
Fragment main chain atoms: [6, 10]
Fragment all atoms: [6, 30, 31, 16, 42, 10]
-
C4H9N1O3
Fragment probability: 0.72
Fragment mass: 105.1121
Fragment main chain atoms: [7, 11, 8]
Fragment all atoms: [7, 32, 33, 17, 43, 11, 9, 36, 37, 19, 45, 13, 8, 34, 35, 18, 44]
-
C8H15N2O3
Fragment probability: 0.58
Fragment mass: 231.31100000000006
Fragment main chain atoms: [7, 11, 13, 3, 1, 2, 12, 10]
Fragment all atoms: [7, 32, 33, 17, 43, 11, 8, 9, 34, 35, 18, 44, 36, 37, 19, 45, 13, 3, 24, 25, 1, 20, 21, 2, 22, 23, 12, 10]
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C5H6N2
Fragment probability: 0.25
Fragment mass: 214.30370000000002
Fragment main chain atoms: [10, 12, 2, 1, 3, 13, 11]
Fragment all atoms: [10, 12, 2, 22, 23, 1, 20, 21, 3, 24, 25, 13, 11]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| B3P | 6B6U 2OOQ 2JI7 6IJB 5TVM 2VTF 6BIY 3CFK 3WVJ 4ICH 6RKZ 4WTI 4HMO 4MNK 5GSM 5TVF 3FPG 4JAY 6RL0 5LW3 4BEL 6FHN 6FHV 6FL3 6H0A 3CB5 3C2U 4WTL 5NTC 5OKN 3KWT 6ALB 6NAU 5OKM 4OLK 5NFV 6OS3 6Q4R 5LEC 6GFH 6BIZ 2H11 6QZR 3FPJ 3LNL 2XSG 6S9U 4AQ6 4UOV 6QZS 2JE8 6ATZ 2BZG 6IS0 4WTJ 6NUB 3Q4R 4R0Q 5LSQ 2JI9 3WIJ 6GMU 6RFK 3ZKQ 5K94 5I8B 6BM7 4AD0 6NYC 5TWA 3FA7 4D4Z 4PJX 4QJE 3RFQ 3D97 5FMC 4NBV 3FEL 5HML 4PJC 3DRA 6BQ5 6NU5 5WZO 4AQ2 1XON 5KND 3ZXL 2QYU 3Q4O 4U5P 1RV6 3KKT 4BFB 2YD9 5G4I 3ZKG 1Y2D 3VR4 3L6G 4QGW 2JI6 5I8G 1TB7 5OKO 6DC1 5Y5E 2C1X 4AQ0 1D6F 3Q4Q 5XJG 3O5S 4WTK 6FW2 4H59 3F8A 6BQ4 5ILZ 4DB5 6IJC |
| 962 | 5NRS |
| NBA | 1H84 1H86 |
| C9K | 6EVH |
| C9N | 6EVH |
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.
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- The Open Babel software package is used in the CTPIC source codes.