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Atom Label Assignment Tool using InChI String
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News:
  • Aug 2018: We deployed ALATIS application programming interface (API) here
  • May 2018: More than 91M PubChem entries have been processed and are available via the search engine.
  • April 2018: ALATIS naming system adopted by NMReData: https://doi.org/10.1002/mrc.4737.

Outputs for PubChem CID 91929631:

Compound name: CHEMBL2159393 (show/hide additional names)
ALATIS formula: C15H16N4O3S
PubChem formula: C15H17N4O3S+
PubChem weight: 333.386
PubChem mass: 333.102
View original at PubChem

The InChI-1 program has generated the following warning. Check the structure file for possible problems: Warning (Proton(s) added/removed) structure #1.

Standard InChI (download): InChI=1S/C15H16N4O3S/c16-15(17)11-5-4-8-13(9-11)23(21,22)18-10-14(20)19-12-6-2-1-3-7-12/h1-9,18H,10H2,(H3,16,17)(H,19,20)/p+1
Output in pdb format (download)
Output in xyz format (download)


Input structure file (aux. option applied)(download) Output structure (download)
Correspondence map between the input and unique labels (download)


Download outputs as ZIP file

Citation:
  • Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773
  • Hesam Dashti , Jonathan R. Wedell , William M. Westler , John L. Markley, Hamid R. Eghbalnia, “Automated evaluation of consistency within the PubChem Compound database”, Scientific Data volume 6, Article number: 190023 (2019), doi:10.1038/sdata.2019.23, https://www.nature.com/articles/sdata201923
Disclaimer:
  • ALATIS is available to the public as a web-service via our web-server, and also through the NMRBox virtual machine. The custom source code, developed using the academic license of MATLAB® in the Linux environment (MATLAB® 2016a for CentOS 6.5). This work is copyrighted under the terms of GPL. 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 ALATIS publication is cited.
  • The input/output file formats to ALATIS are Mol V2000 and its corresponding SDF. Other acceptable input/output file formats of this website are provided by utilizing the Open Babel (The Open Source Chemistry Toolbox) software package, please comply with the Open Babel license agreements.
Contact:
    For any question or concern please contact Hesam Dashti (dashti@wisc.edu).
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