{
  "version": "https://jsonfeed.org/version/1.1",
  "title": "chem-bla-ics",
  "description": "Chemblaics (pronounced chem-bla-ics) is the science that uses open science and computers to solve problems in chemistry, biochemistry and related fields.",
  "home_page_url": "https://chem-bla-ics.linkedchemistry.info/",
  "feed_url": "https://chem-bla-ics.linkedchemistry.info/2011/09/17/inchikey-collision-diy-copypastables.json",
  "icon": "https://chem-bla-ics.linkedchemistry.info/assets/images/chem-bla-ics_logo.png",
  "language": "en",
  "authors": [
    {
      "name": "Egon Willighagen",
      "url": "https://orcid.org/0000-0001-7542-0286",
      "_orcid": "0000-0001-7542-0286"
    }
  ],
  "items": [

    {
      "id": "https://doi.org/10.59350/pxxek-shz13",
      "url": "https://chem-bla-ics.linkedchemistry.info/2011/09/17/inchikey-collision-diy-copypastables.html",
      "title": "InChIKey collision: the DIY copy/pastables",
      "content_html": "<p>About two weeks ago, the ChemConnector blog <a href=\"https://web.archive.org/web/20110928120027/http://www.chemconnector.com/2011/09/01/an-inchikey-collision-is-discovered-and-not-based-on-stereochemistry/\">reported an InChIKey collosion <i class=\"fa-solid fa-box-archive fa-xs\"></i></a>\ndetected by <a href=\"https://www.ch.cam.ac.uk/person/jmg11\">Prof. Goodman <i class=\"fa-solid fa-recycle fa-xs\"></i></a>. Unlike the previous collision, this one was based solely on the graph and not on\nstereochemistry. The two molecules both have the InChIKey OCPAUTFLLNMYSX-UHFFFAOYSA-N:</p>\n\n<table>\n<tr>\n  <td><img src=\"/assets/images/inchi2.png\" /></td>\n  <td><img src=\"/assets/images/inchi1.png\" /></td>\n</tr>\n</table>\n\n<p>The compounds are really different, the molecular formulas are C<sub>50</sub>H<sub>102</sub>O and C<sub>57</sub>H<sub>114</sub>O\nrespectively. The SMILESes are <span class=\"chem:smiles\">OC(C)C(C)CC(C)C(C)CCC(C)C(C)CCCC(C)C(C)CC(C)C(C)CCCC(C)C(C)CCC(C)C(C)CC(C)CCCCCCC</span>\nand <span class=\"chem:smiles\">O=C(C)CC(C)C(C)CCC(C)CCC(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)CC(C)C(C)C(C)CC(C)C(C)C(C)CCCCC(C)C(C)CC(C)C(C)C</span>.\nThe IUPAC names are useful to have as copy/pastables too (e.g. with the <a href=\"http://opsin.ch.cam.ac.uk/\">OPSIN</a>-based\n‘<a href=\"http://chem-bla-ics.blogspot.com/2011/02/opsin-used-for-bioclipse-wizard.html\">Molecule from IUPAC name</a>‘-wizard in\n<a href=\"http://bioclipse.net/\">Bioclipse</a> 2.5,\nwhich has been updated to the latest OPSIN version this week): 3,5,6,9,10,14,15,17,18,22,23,26,27,29-tetradecamethylhexatriacontan-2-ol\nand 4,5,8,11,12,13,14,15,16,17,18,20,21,22,24,25,26,31,32,34,35-henicosamethylhexatriacontan-2-one.</p>\n\n<p>I am adding these structures to the <a href=\"http://chem-bla-ics.blogspot.com/2011/03/pharmaceutical-bioinformatics.html\">pharmbio.org course book</a>\nand the matching Bioclipse plugin this weekend.</p>",
      "summary": "About two weeks ago, the ChemConnector blog reported an InChIKey collosion detected by Prof. Goodman . Unlike the previous collision, this one was based solely on the graph and not on stereochemistry. The two molecules both have the InChIKey OCPAUTFLLNMYSX-UHFFFAOYSA-N:",
      
      "date_published": "2011-09-17T00:00:00+00:00",
      "date_modified": "2025-02-23T00:00:00+00:00",
      "tags": ["inchi"],
      
      
      "_citations": [
        
          
          
            { "url": "https://doi.org/10.7324/RJC.2017.1011527", "doi": "10.7324/RJC.2017.1011527"
            , "cito":
              
              
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        ],
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}