Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)

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Process a structure file

Publication files:

Formula: C₁₂H₁₈N₅O₁₁P₃
Compound mass: 501.2188999999999
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₇H₁₀N₁O₂
Fragment probability: 1.00
Fragment mass: 138.18650000000002
Fragment main chain atoms: [7, 6, 12, 8, 1]
Fragment all atoms: [7, 41, 17, 6, 40, 2, 34, 35, 12, 3, 36, 37, 26, 8, 42, 18, 45, 1, 32, 33]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
0OH	4GC6 4EBC
0OJ	4GC7 4EBD
2AR	1EXL 1FYI
DTP	5KFD 5TXN 6DWK 4RXP 4ERM 4TO6 5OLK 1XJN 4RQ4 6DW5 3QER 4QG2 5KFU 1VT4 1XJF 5JUL 5EY4 3JBT 5KG1 6DW3 3UUS 1H7A 6DWJ 2ZRM 5KFV 4ECR 1CR2 4ECW 4TNR 9ICB 6AR3 4V4L 3PKP 4ECS 6CR4 5KFH 6MW3 4QG1 5WVE 6FWK 2OCP 4ZWG 5L9X 4ECY 5IM3 3J9L 5KFF 1PEU 2WTF 3LZI 3E0D 5CNS 2G88 2C2D 5KFX 5TXL 5CNT 4TO0 6J5T 3Q8Q 4EYI 3QEW 4QG4 9ICC 4TNY 6DW7 5KFE 6I8A 1XJG 6AR1 2BQR 2WGH 4IG8 5KFW 1BPE 3IZ8 4TNZ 6MYX 4ECZ 6AUI 2FAR 4ECX 5KG5 4ECQ 5JUY 4JT4 2ZR9 4PQU 3HNF 4XQ8 4DU3 5KFL 8ICE 5OPM 6R5D 8ICF 5OPK 2W7P 2ZRF 5OMF 3IRH 3JYT 2ZRG 5KFK 4Q2D 4ED1 5KFT 4ECT 4FJX 4ED2 5KFS 4ED7 1S0M 5KFZ 5TXO 4ECU 3K5L 4ED0 4COL 2ZRK 4COJ 8ICP 1UBG 4TO1 6IPH 3PZP 4RUA 5F0X 2AGQ 8ICK 6J6I 4DTR 5OMQ 3H4B 5KG7 4DU1 2J6S 6Q4V 4LVS 4JV0 5KFI 5TGK 2R8I 2R8K 4QFX 3T5K 3RMD 3PW0 5YTC 8ICA 4FJ5 4M9N 5YTE 3K57 5KFJ 4YR2 4RQ5 9ICV 4EBE 5KG3 4JV2 4RUC 3KK2 2JAS 3NAE 4FJK 5L2X 9ICF 5KG4 4DU4 4KLQ 3MFI 1MO6 3LDS 4ED8 3PW4 6IPL 4ECV 5KFB 6H1V 4ED3 9ICQ 6QIB 8ICL 2ODN 2ZRP 2ZRL 2XJB 5KG0 4FJG 5KFY 5KFA 4MZ7 5KG6 6JON 5DLF 4DTN 8ICR 5OMV 3MFH 4KLS 4M8O 5KFC 5KG2 5III 2OZS 5DKW 2J6T 5HGM 4RQ3 5KFG 3T5J 6G0A
2OA

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

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.

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).