But beware of chiral centres. You need the isomeric SMILES - otherwise you may take your chances on what is generated. If in doubt see wikipedia for ref to staurosporine structure determination. HTH J ------------------- Judith Murray-Rust Structural Biology Lab Cancer Research UK
-----Original Message----- From: CCP4 bulletin board on behalf of William G. Scott Sent: Tue 03-Mar-09 9:06 PM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] elbow and compound library Hi Eric: You could try generating a SMILES string for your compound using this: http://www.molinspiration.com/cgi-bin/properties (or search to see if one is available) and feed that into elbow, eg: elbow.builder -- smiles = "CC12C (C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(NC6=O)O)NC)OC" I got the smiles string here: http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=14717161 Here is the resulting cif file generated by the above command: This communication is from Cancer Research UK. Our website is at www.cancerresearchuk.org. We are a charity registered under number 1089464 and a company limited by guarantee registered in England & Wales under number 4325234. Our registered address is 61 Lincoln's Inn Fields, London WC2A 3PX. Our central telephone number is 020 7242 0200. This communication and any attachments contain information which is confidential and may also be privileged. It is for the exclusive use of the intended recipient(s). If you are not the intended recipient(s) please note that any form of disclosure, distribution, copying or use of this communication or the information in it or in any attachments is strictly prohibited and may be unlawful. If you have received this communication in error, please notify the sender and delete the email and destroy any copies of it. E-mail communications cannot be guaranteed to be secure or error free, as information could be intercepted, corrupted, amended, lost, destroyed, arrive late or incomplete, or contain viruses. We do not accept liability for any such matters or their consequences. Anyone who communicates with us by e-mail is taken to accept the risks in doing so.
