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ALATIS outputs for bmse000273.mol Standard InChI (download) :
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
output in pdb format (download) :
output in xyz format (download) :
uploaded structure file (aux. option applied)(download) structure file with unique atom labels(download)
Correspondence map between input and unique labels (download)
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
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
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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 utilizingthe Open Babel (The Open Source Chemistry Toolbox) software package, please comply with the Open Babel license agreements.
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