New molecules
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taxol
InChI=1/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H
InChIKey=QZGGUGWZMOCUJB-UHFFFAOYAX
InChIKey=QZGGUGWZMOCUJB-UHFFFAOYAX
Posts
I’m a bit confused, I had assumed that the complete stereochemistry of the anticancer drug Taxol had been assigned years ago, presumably at the point when its first total synthesis was performed if not before. I’ve written about the compound several...
Some of you may remember that in OCtober of 2007 we are asked to de-index RSC articles which had originally been indexed by the ChemRefer service before we merged the two entities. If you don’t it’s described in detail over on the Open Chemistry...
We announced WiChempedia previously in terms of using our new dedicated website approach as a subset of ChemSpider. What we did there is show the leading part of the Wikipedia article and then ask people to click over to read the entire article on Wikipedia....
Gaunt , Beck and Hatley, ACIEE, 2008, EarlyView. DOI: 10.1002/anie.200705421. Another paper from Cambridge, this one from Matt Gaunt’s group. I’ve also seen development of the methodology behind this work progressing, and it’s nice to see...
OH, DIABOLICAL ALCHEMIST! It appears you’re still up to avarice and evil. Shame. I read today in the worldly paper known as the “Financial times” that you’re destroying vast forests in your mad quest for the Yew tree. I quote:Paclitaxel,...
amphotericin b
InChI=1/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-
InChIKey=MGEDRAPOVMWNRB-UHFFFAOYAU
InChIKey=MGEDRAPOVMWNRB-UHFFFAOYAU
Posts
Greetings from Belgium, land of beer, chocolate, moules frites and organic chemistry. Im at the 11th Belgian Organic Synthesis Symposium (BOSS) in Ghent, and it has a line-up to die for: Hartwig, Du Bois, Enders, Shibasaki, Fuerstner and Trost, to name but...
lipitor
InChI=1/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1/f/h35,39H
InChIKey=XUKUURHRXDUEBC-WPPSOWBEDM
InChIKey=XUKUURHRXDUEBC-WPPSOWBEDM
Posts
Freakonomics, a book cowritten by the U Chicago economist Steve Levitt, is a treatise on the economics of ethics. I am in the school of belief that morality and ethics are separate but not mutually exclusive sets of… er…. lifestyle choices. Ethics,...
Wikipedia for Cheminformatics: A Simple Web API for Finding CAS Numbers in Compound Monographs . : Chemical Abstracts Service (CAS) CAS . . CAS ? ( ). . . : . . . . ... . , . . . , CAS . . CAS API CAS , .require 'rubygems'require 'hpricot'require 'open-uri'require...
arginine
InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1/f/h11H,8-9H2
InChIKey=ODKSFYDXXFIFQN-SMLZDNMQDI
InChIKey=ODKSFYDXXFIFQN-SMLZDNMQDI
Posts
Word is on the street that watermelon (Citrullus lanatus), God's gift to summertime family reunions, may produce a Viagra-like effect. As a commenter on reddit put it: "They cool you above and fire you up down below."This effect is apparently made possible...
thymol blue
InChI=1/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3
InChIKey=PRZSXZWFJHEZBJ-UHFFFAOYAE
InChIKey=PRZSXZWFJHEZBJ-UHFFFAOYAE
Posts
Most blog readers will likely be aware of the recent article written in Nature about ChemSpider. PMR has recently commented on what he said to the Nature reporter who interviewed him but did not make it into press.I’ll clarify some of Peter’s statements...
asparagine
InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/f/h8H,6H2
InChIKey=DCXYFEDJOCDNAF-BTWXMGOJCD
InChIKey=DCXYFEDJOCDNAF-BTWXMGOJCD
Posts
In a previous post ( CrystalEye links in Chemspider) and links I discussed the information and meta-information in Chemspider relating to an entry in CrystalEye. I took the first one in the collection. [I skip the second as I believe the crystallographer providing...
lisinopril
InChI=1/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h26,28H
InChIKey=RLAWWYSOJDYHDC-YMXGEOMKDH
InChIKey=RLAWWYSOJDYHDC-YMXGEOMKDH
Posts
As posted by Noel and Rich was the Java-based AstexViewer just got LGPLed and voila! Here it is, the OpenAstexViewer for structure-based drug design.I personally was especially interested in the electron density functionality and how easy it would be creating...
captopril
InChI=1/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1/f/h12H
InChIKey=FAKRSMQSSFJEIM-DCXIBCKADN
InChIKey=FAKRSMQSSFJEIM-DCXIBCKADN
Posts
As posted by Noel and Rich was the Java-based AstexViewer just got LGPLed and voila! Here it is, the OpenAstexViewer for structure-based drug design.I personally was especially interested in the electron density functionality and how easy it would be creating...
Posts
In press, in the journal Vibrational Spectroscopy. In a bit of a departure from the last several terahertz (THz) papers, this study involves the simulation of the solution-phase THz spectrum of the very, very thoroughly studied 2,2‘-bithiophene in solution...
ranitidine
InChI=1/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
InChIKey=VMXUWOKSQNHOCA-WCEKTWPOBK
InChIKey=VMXUWOKSQNHOCA-WCEKTWPOBK
Posts
Recently I posted on whether or not there is “a right structure for a compound“. I taked about trade names and registered chemical entities and posited the question regarding “whether a Registered Trade Name is absolute? Im asking the question...
And A few days ago I promise d to respond to Antony Williams’ post on associating chemical names with structures. I wrote: There is no right structure (sic) for a compound. There are structures which have a very high probability of being associated with...
I refer you back to the original post from which this comment was made as it is taken from a specific context.“There is no right structure (sic) for a compound. There are structures which have a very high probability of being associated with a name. There...
