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

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Process a structure file

Publication files:

Formula: C₁₄H₃₁N₁O₁
Compound mass: 229.40080000000017
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₂H₆N₁
Fragment probability: 0.20
Fragment mass: 72.10870000000001
Fragment main chain atoms: [2, 15, 3]
Fragment all atoms: [2, 20, 21, 22, 15, 3, 23, 24, 25]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
DET	3KVJ 1LGH 6Q53 3KVL 4JTU 4JGD 3KVK 3KVM
LDA	2UWW 2HIT 3DSY 2UWV 2IRV 4MRS 5NXR 2IWV 1VRN 6PEE 2UWU 3TX3 1RZZ 2FKW 2JBL 1MPS 3I4D 3T6D 3V3Z 4HAR 4EPA 4DDJ 6M96 2UXK 4R9U 1KMP 6OIH 1KMO 2J8D 5O67 3T6E 3PF1 4IN5 3ZUY 2HH1 2UX4 4AFK 4MRR 5Y5S 5NXU 3PRC 4D65 3JTY 5MM0 5NJ4 2HG3 3NSG 1FNP 5O64 3LIM 2HJ6 1F6N 5LRI 2HG9 2GMR 1R2C 3D38 1K6L 2GVM 1T16 4CU4 1DXR 1RGN 5O4C 1UJW 1DS8 5PRC 1AIJ 3PGS 5MLZ 3ZUM 1K6N 1PCR 2PRC 3ZUX 1THQ 2UXL 1E6D 2WJQ 3DTR 2UXM 3DTA 5O68 1T1L 1L9B 1RG5 2UWT 4LWY 2HHK 3G7F 1L9J 4XNL 1E14 3EHB 5O65 1DV6 5D5D 1RVJ 5ONU 2UX5 2R4O 4Q35 1RY5 3BEH 3A2S 3DWN 3DUQ 3V3Y 4MRN 1OJD 7PRC 2R4L 4MRV 4IN6 4MRP 1SKN 3C1I 4XNK 2UX3 4HG6 3C9L 6RCK 3HB3 5EIY 2HDI 6PRC 5N8K 2GNU 2JIY 4C69 1SQC 2I5N 5LSE 6J3B 4ZGV 2R4P 4ZP2 2BOZ 2Z76 3DU2 1UMX 2WX5 2GSK 2UWS 3ZUW 1EYS 1RQK 2VQI 4IN7 4N7K 4N7L 3DTS 1GZM 2I2Q 1AR1 1XKW 1DV3 3DU3 4XH2 1S00 2UXJ 5IYU 2F1T 2R4N 2J8C 3C1H 4ZP0 3O8A 5NNK 4BUM 3DWK 1RZH 4G7V 1FNQ 1C8U 3I65 1PRC 6J3C 1YF6 5DEL 4B61 5FI8 6OOM 5TBO 4PX7 6E0B 6ET5 3JQO 1F7S 4G7Y 1YIV 2IWW
DDQ	1QFG 6ET4 1D3G 6GK0 3W7R 3NOK 6Q4P 1QFF 1W52 5UXI 6Q4O 2PRH 1FI1 2F6M 6Q4N 2WV8 4XU4 1HCX 1GVM 2PRL 4KAV
N8C	3D9E
CAT	6HE6 4IB7 2SHP 4IB9

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).