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

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Process a structure file

Publication files:

Formula: C₁₂H₁₉N₆O₇P₁S₁
Compound mass: 422.3533
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₈N₁O₃
Fragment probability: 1.00
Fragment mass: 130.1216
Fragment main chain atoms: [5, 3, 7, 25, 6]
Fragment all atoms: [5, 36, 19, 44, 3, 32, 33, 7, 38, 18, 25, 6, 37, 4, 34, 35, 24]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
OGX	3JR5
GX1	3JR4
777	5KMA
8OG	3KNT 2N0L 5UZ3 2M43 5IV1 5IZP 6ALU 2M3P 2NOB 1TK0 6P1M 2M40 1PUQ 1PUN 5V1R 5HQQ 1PUS 2M3Y 2MWZ 2M44 5HQF 5UZ1 3CVS 2UVV 5KN9 6IA4 5IIO 6P1R 5VS2 3OHB 5UZ2 2NOH 2XCP 3A6U 4RQ7 5TRN 3Q8Q 6IPG 5V1G 5VEZ 6ALS 3CVT 1U47 1U45 3ZR0 6IA0 3GII 4O3R 3Q8S 3Q8P 1PPX 2ASL 4RQ5 4O3P 1U4B 3RJE 5V1P 1FYI 6IPF 5V1I 3RJJ 1Q9Y 3GQ4 2UVR 4RQ1 5GG7 1EBM 4GXK 3GPU 2C28 1RRS 5V1H 4O3O 4YP3 3L85 6P0E 3RJF 4G4R 6P1P 1LPQ 3I4N 6U7T 1R2Y 4F5O 4YPH 1MQ3 2NOZ 3GP1 3RJK 3A6T 4UAY 5EWG 2F5Q 3RJI 3IN5 2C2R 3U6Q 2F5S 5V1N 5DPK 1N3C 3GIL 5VRW 2W7O 3RJG 178D 5VRX 1VRL 2C2E 4RPY 2UVW 1TKD 3U6D 3U6C 2XHI 4O3Q 5VS0 5IIN 4YR2 6P1N 5III 5EWF 3LZJ 4RQ0 3GQ3 4X5V 4UB3 4G4O 4YR0 3CW7 1N2W 2NOE 1ZYQ 3LZI 2UVU 4GXI 3RJH 3U6M 3OHA 1RRQ 5VRY 4YPR 4RQ6 6IPD 3GIJ 5VS1 4UB1 3CWA 4GXJ 3GPP 5IIL 1U49 4UAZ 2NOL 5IIK 4RQ8 1TK8 2W7P 1U48 3LDS 4UB2 3I0X 3I4M 3I0W 3U6L 3G0Q 4RPX 5GG8 6IPE 183D 3GPY 5V1O 3GIM 5VS3 5V1J 2I5W 4RQ2 3GO8 5V1F 3FSQ 4RPZ 6P1Q 4RQ4 1YQR 2C22 1MQ2 2C2D 6P1O 6P1T 2ASD 4O3S 3GIK 5VRZ 5IIM 3Q8R 5IIJ 4YOQ 4UBB 5VS4 6P1S 2NOF 2XCA 3U6E 4RQ3 6P1U
G42

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).