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v 1.1 (Spring 2020)

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Process a structure file

Publication files:

Submission ID: 3ZL
File name: alatis_output_compound.sdf

Formula: C11H19N3O3
Compound mass: 241.28610000000015
Compound with ALATIS labels (download):

Download outputs in JSON format here.


Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.38
  • Compound probability: 0.18


List of identified carbohydrate fragments:

  • C2H1O1
    Fragment probability: 0.38
    Fragment mass: 81.0957
    Fragment main chain atoms: [5, 10]
    Fragment all atoms: [5, 26, 10, 15]



Most similar ligands:

Ligand Expo IDPDB protein complex ID
3ZL4WY0
CEM1BLC
M3L2L75
5CH1
2F6J
2M0O
2Q8C
2RR4
2L11
5WFC
2LGK
1YIC
2FUU
2RVN
2L12
6J2P
2OQ6
4BD3
2GFA
5OYA
5Z8L
1FHB
3SOW
4YHZ
2K17
4YHY
2JMJ
3U4S
3GL6
6IIS
2RSN
1CSV
1CHH
2LBM
5TTW
1CCR
5HYN
1PRW
5YC4
5N9Z
1CRG
5IX1
3QO2
5TDW
4HCZ
2P5B
3I90
4DWS
4MZG
3DB3
5SVX
4MZH
5LUG
2KGI
1YFC
3QL9
5KKL
2L1B
1UP5
3GV6
5LY2
5Y5W
5LS6
5D6Y
2H23
4V2V
4PLL
2QQS
5MZ2
4HON
4GNG
4PLI
3R93
4MZF
2X4Y
4X3K
5Y20
1RAP
4QX8
6BHI
3I91
4QUF
6UHG
4W5A
5KPJ
2L3R
2V86
2X4X
3IIW
5ZNP
4N4I
2V83
3DM1
5XMY
5CIU
2V89
4N4H
3U5O
2G6Q
2Q8E
5YY9
4X3E
3H91
2PNX
4QQ4
3O7A
3AVR
3KV4
4L7X
2B2W
4U68
5KOG
6FTL
4X3S
1KNE
4PL6
4GY5
3MEV
2YBS
3LQJ
5ZNR
4EZH
3ASK
5WXH
1RAQ
1KYO
5XFR
3JPX
2YBP
3U5P
3MEU
3JZH
3MP1
2H6Q
1CTY
4YHP
4UY4
4Z0R
3G7L
3KQI
3CXH
6C4W
3QLA
1CIF
1CRJ
4O62
3N9N
4QXB
3K27
1CRI
5YKO
3N9O
6BHE
4H75
4NW2
1CTZ
5M5G
6IP4
3K26
3QBY
3N9L
2X4W
2QIC
2VNF
3FDT
4IUR
2YYR
6AT0
3QJ6
5XFQ
3IJ1
6C23
3V0S
4IGQ
2YCC
6C24
1CIE
2H9P
3ME9
1CHI
3IJ0
2V87
4V2W
1CHJ
5O8W
2B2T
4L58
1CSU
5WLE
5N69
1IRW
3C6W
1CIH
3CX5
3U5N
1YEB
1IRV
2YK3
1YEA
1YTC
3M5A
6D07
2V85
4MN3
1YCC
5KJH
3N9P
3MO8
1CSX
1PDQ
1PFB
4LXL
3JZG
2OS2
2B2U
6H8P
6MHA
1CRH
3IIY
1CSW
3N9Q
3MEA
6ASZ
1CIG
MLZ4RPU
4L3T
3HNA
3HHL
4DWS
4EDU
6FND
4ICC
5M2F
5LIW
2VYT
2ZZM
2G46
6HBO
6G1Y
4MBO
4XZN
6MTE
4XZM
4XZL
5LIK
6MDX
4TN7
5SVY
4WEV
5JH8
4D1E
5LIX
2PXJ
6QXZ
6MTB
2RHY
1IV8
3OA6
5OYL
1XQH
3M58
3S7D
3CBM
6MYU
4P98
5LIU
2H2J
3OQ5
5EQA
3OHR
4P3Z
3O2R
4IQN
5EQ7
3R6D
5EG2
6R1B
1P0Y
3V0S
2BQZ
4QXH
4NGE
4QWN
4WID
2H6K
6MYP
3H6Z
1O9S
4IUV
3LSO
3E3X
5EUM
5EQ8
1Q3L
6EK0
6H1E
3OEI
2H9N
2F69
5YVX
5SZC
5FQ2
3QDP
3F70
2R5M
6MYQ
3KMT
6MTD
2QNU
3OS5
6IE4
3F9Y
6MYO
3UYI
5M3V
4EE6
5O8W
5LIY
6QZP
6MYS
6MYT
1XER
4IUU
6MTC
2B2V
4P40
4HG1
3M55
2OT7
2R5A
5OY9
3CBO
6MDW
TRG

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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

Disclaimer:

  • 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.

Contact:

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