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

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Process a structure file

Publication files:

Formula: C₉H₁₆N₃O₁₄P₃
Compound mass: 483.15579999999994
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₈N₁O₄
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [7, 6, 4, 24, 8]
Fragment all atoms: [7, 36, 14, 41, 6, 35, 13, 40, 4, 34, 3, 32, 33, 23, 24, 8, 37, 12]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
HF4	6DW3
CTP	1UEU 1XTU 3RH6 4DQQ 5A2X 3Q7U 1RAF 4FYY 4WC5 4FHV 1TFY 4COJ 3WFR 3OVS 5EOM 2ZHA 4K6S 1ZA1 4FYW 1WVC 5WZY 5U3C 2OH7 4DQR 1RAB 2FZG 5U6R 4DQS 4J6W 1RAH 1MIY 4WC7 6CKK 3JB7 4ATB 4KH1 2FZK 4XSV 3K8D 5TKV 5AXU 1COZ 1RAA 2DVI 1TWG 6E06 3IEW 1RAI 6BWQ 4KGX 1ZA2 8AT1 4JT2 4WC1 6AK6 6RH3 5TRD 5AXV 4WOP 1RAG 1VPA 2Y6P 1RAE 4X4S 5AT1 6CVE 2AD5 5EWF 5D4D 5TFD 2BE9 5GQI 1R89 5GUF 1U7W 6E05 4X4O 5HS2 4X4Q 6P1U 2XWN 3FC9 1I52 5F8I 5GQJ 4FWS 4DSE 1RAC 3M9N 4ZDQ 4QJI 2FZC 5BO7 1RAD 3H5Y 5D4C 1GQ9 2Q0C 2IM1 4F2R 5GQM 4HOR 3RH4 3FPI 5EWE 1UDW 1H7G 4F2S 5EXZ 3BSO 3LZJ 2OH5 5GQL 6QCV 4DSF 4EE1 1KFD 6IG2 5EXY 3M9M 2OH6 4ZZ6 3H3A 1TUG 2XWL 2IM0 2DR8
CDP	5CNS 1ORR 4O6N 4FKX 6SDK 1XJN 1FFU 2AZ3 6AUI 3ETM 2UZH 5ZRL 2CVU 2PO2 6IFD 3GPA 2VBU 3FC9 2V8P 5CX6 5BO6 3C3B 1U3L 3Q89 4C81 4WTK 1IV2 3EE3 6CVF 3S8C 1H7H 2VBT 3BOS 5JPT 4O86 5CST 4ZW4 1EYR 3IEW 1GX1 5ZDN 2VBV 2OYN 4K6P 5WCN 4J6W 2CMK 3S8B 3AKD 3TB9 2YK6 3C3C 4WTC 3AKC 4QGJ 1YQN 4TYY
CDF	2VSI
CH1	1N35 1UON 1N38 1N1H 3VNV 3AVY

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).