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chemistry societies, online clubs and companies
https://www-jmg.ch.cam.ac.uk/data/c2k/society.html18 Jul 2024: university of cambridge. chemistry societies, online clubs and companies. c2k - Chemistry Societies. This index and the programs used to maintain it are developed in the Goodman Group. All links checked: October 2019. Learned Societies. June 2019). -
Isomer Count
https://www-jmg.ch.cam.ac.uk/tools/isomercount/18 Jul 2024: university of cambridge. Exploration of the Accessible Chemical Space of Acyclic Alkanes. A problem that has long interested chemists has been to calculate the number of isomers for an alkane of any given carbon content. Whilst there appears to be -
Eadfrith
https://www-jmg.ch.cam.ac.uk/software/eadfrith.html18 Jul 2024: university of cambridge. Eadfrith. The molecular display program Eadfrith is available for downloading from this page. Eadfrith is described in: J. Mol. Graph. 1996, 14, 59-61. J. M. Goodman. Please cite this reference if you use the program. -
Genetic Algorithm Conformation Search (gacs)
https://www-jmg.ch.cam.ac.uk/software/gacs.html18 Jul 2024: university of cambridge. Genetic Algorithm Conformation Search (gacs). A detailed description of gacs and its applications have been published:. J. Chem. Inf. and Comp. Sci. (1998) N. Nair and J. M. Goodman, 1998, 38, 317-320. Goodman Group, -
flip
https://www-jmg.ch.cam.ac.uk/software/flip.html18 Jul 2024: university of cambridge. flip. The stereoinverting program 'flip' is available for downloading from this page. A full description of the program is available: J. Chem. Soc. Perkin II (1997) A. Bueno Saz and J. M. Goodman, 1201-1204. Please cite this -
chng
https://www-jmg.ch.cam.ac.uk/software/chng.html18 Jul 2024: university of cambridge. chng. The program 'chng' which mutates molecules is available for downloading from this page. A full description of the program is available: J. Chem. Soc. Perkin II (1997) A. G. Leach and J. M. Goodman, 1205-1208. Please -
ACCA
https://www-jmg.ch.cam.ac.uk/software/acca.html18 Jul 2024: university of cambridge. ACCA. This program combines. into a single executable, and adds many extra commands. Descriptions of some parts of Acca have been published:. J. Chem. Soc. Perkin II (1997) A. Bueno Saz and J. M. Goodman, 1201-1204. J. Chem. -
teaching and computers
https://www-jmg.ch.cam.ac.uk/cil/SGTL/teach/18 Jul 2024: university of cambridge. teaching and computers. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Teaching and Computers. How can Computers be -
setting priorities
https://www-jmg.ch.cam.ac.uk/cil/SGTL/nice.html18 Jul 2024: university of cambridge. setting priorities. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Setting Priorities. Long calculations (this -
printing
https://www-jmg.ch.cam.ac.uk/cil/SGTL/print.html18 Jul 2024: university of cambridge. printing. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Printing. To print out files, use an ethernet connected -
cerius2
https://www-jmg.ch.cam.ac.uk/cil/SGTL/cerius2.html18 Jul 2024: The license will only allow a very limited number of people to run Cerius2 concurrently, so it is possible that you will get a license error. -
Experimental Data Checker
https://www-jmg.ch.cam.ac.uk/tools/magnus/checker.html18 Jul 2024: university of cambridge. Experimental Data Checker. > Sorry, your web browser does not support java. Experimental data checker: better information for organic chemists. S. E. Adams, J. M. Goodman, R. J. Kidd, A. D. McNaught, P. Murray-Rust, F. R. -
Brønsted or Lewis Acid Activation?
https://www-jmg.ch.cam.ac.uk/publications/ol802270u.html18 Jul 2024: university of cambridge. Brønsted or Lewis Acid Activation? Mechanistic Insights into the Catalytic Asymmetric Allylboration of Ketones: Brønsted or Lewis Acid Activation? R. S. Paton, J. M. Goodman and S. C. Pellegrinet Org. Lett. 2009, 11, -
Molecular Weight Calculation
https://www-jmg.ch.cam.ac.uk/tools/magnus/MolWeight.html18 Jul 2024: university of cambridge. Molecular Weight Calculation. Sorry, your web browser does not support java. The data for atomic weights and isotope distributions can be examined using the periodic table applet. August 2006: modified to allow for the -
conquest
https://www-jmg.ch.cam.ac.uk/cil/conquest.html18 Jul 2024: university of cambridge. conquest. In order to run Conquest, type:. cq. Conquest will generate a series of files beginning. searchname. (or whatever other filename you choose) with a number of extensions. This command will bring up the Conquest -
Molecular Formula
https://www-jmg.ch.cam.ac.uk/tools/magnus/EadFormW.html18 Jul 2024: university of cambridge. Molecular Formula. Sorry, your web browser does not support java. Enter a HRMS weight in the box, and click on. Find Formula. The search can be interrupted part way through, and the elements which have been fully -
introduction to the world wide web
https://www-jmg.ch.cam.ac.uk/cil/wwwintro.html18 Jul 2024: university of cambridge. introduction to the world wide web. The World Wide Web. You are running a program which allows you to access data from around the world. In the documents you will often see highlighted phrases or images. If you click on a -
threonine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/thr.html18 Jul 2024: university of cambridge. threonine. Threonine. Thr. T. SMILES. O[C@H](C)[C@](C(O)=O)([H])N. Canonical SMILES CC(O)C(N)C(=O)O. InChI. InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1. AuxInfo=1/1/N:9,4,3,5,2,1,6,7/E:(7,8)/it:im/rA -
isoleucine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/ile.html18 Jul 2024: university of cambridge. isoleucine. Isoleucine. Ile. I. SMILES. N[C@]([C@H](C)CC)([H])C(O)=O. Canonical SMILES CCC(C)C(N)C(=O)O. InChI. InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1. AuxInfo=1/1/N:6,7,5,3,2,8,1,9,10/E:(8 -
cambridge crystallographic database
https://www-jmg.ch.cam.ac.uk/cil/SGTL/CCDC.html18 Jul 2024: university of cambridge. cambridge crystallographic database. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Brief Introduction to the -
protein data bank
https://www-jmg.ch.cam.ac.uk/cil/SGTL/Brookhaven.html18 Jul 2024: university of cambridge. protein data bank. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Protein Data Bank. Formerly the Brookhaven -
Boiling Points
https://www-jmg.ch.cam.ac.uk/tools/magnus/boil.html18 Jul 2024: university of cambridge. Boiling Points. The variation of boiling point with pressure. Sorry, your browser does not support Java. Trouton's rule ( F. Trouton. Nature 1883, 27, 292.) states that the entropy of vaporisation has almost the same value -
acca - version 0.931
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/18 Jul 2024: university of cambridge. acca - version 0.931. Acca. Version 0.931. Acca is a program which assists in conformation searching. It takes an input file of structures in the MacroModel format, and produces an output file of these structures transformed -
Rotavap Simulator
https://www-jmg.ch.cam.ac.uk/tools/magnus/rotavap.html18 Jul 2024: university of cambridge. Rotavap Simulator. Rotavap Simulator. Sorry, your browser does not support Java. To use the applet, simply fill in all the boxes and press return or click the calculate button. To change between binary and ternary mixtures, -
Thiourea catalysis
https://www-jmg.ch.cam.ac.uk/publications/b817283h.html18 Jul 2024: university of cambridge. Thiourea catalysis. What is the mechanism of amine conjugate additions to pyrazole crotonate catalyzed by thiourea catalysts? L. Simon and J. M. Goodman, Org. Biomol. Chem. 2009, 7, 483-487. Related work on proton-transfer -
glycine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/gly.html18 Jul 2024: university of cambridge. glycine. Glycine. Gly. G. Glycine is achiral. SMILES. NCC(O)=O. Canonical SMILES NCC(=O)O. InChI. InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5). -
Calculation of CP3
https://www-jmg.ch.cam.ac.uk/tools/nmr/CP3.html18 Jul 2024: university of cambridge. Assignment of stereochemistry and structure using NMR and CP3. Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation. S. G. Smith and J. M. Goodman J. Org. Chem. 2009, 74, 4597-4607. -
serine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/ser.html18 Jul 2024: university of cambridge. serine. Serine. Ser. S. SMILES. OC[C@](C(O)=O)([H])N. Canonical SMILES NC(CO)C(=O)O. InChI. InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1. -
cysteine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/cys.html18 Jul 2024: university of cambridge. cysteine. Cysteine. Cys. C. SMILES. N[C@@H](CS)C(O)=O. Canonical SMILES NC(CS)C(=O)O. InChI. InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1. AuxInfo=1/1/N:3,2,5,1,6,7,4/E:(5,6)/it:im/rA:7nNCCSCOO/rB:s1;P2;s3;s2 -
valine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/val.html18 Jul 2024: university of cambridge. valine. Valine. Val. V. SMILES. N[C@@](C(O)=O)([H])C(C)C. Canonical SMILES CC(C)C(N)C(=O)O. InChI. InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1. -
leucine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/leu.html18 Jul 2024: university of cambridge. leucine. Leucine. Leu. L. SMILES. N[C@](CC(C)C)([H])C(O)=O. Canonical SMILES CC(C)CC(N)C(=O)O. InChI. InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1. -
methionine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/met.html18 Jul 2024: university of cambridge. methionine. Methionine. Met. M. SMILES. N[C@](CCSC)([H])C(O)=O. Canonical SMILES CSCCC(N)C(=O)O. InChI. InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1. AuxInfo=1/1/N:7,3,5,2,8,1,9,10,6/E:(7,8)/it:im/rA -
asparagine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/asn.html18 Jul 2024: university of cambridge. asparagine. Asparagine. Asn. A. SMILES. N[C@@H](CC(N)=O)C(O)=O. Canonical SMILES NC(CC(=O)N)C(=O)O. InChI. InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1. AuxInfo=1/1/N:3,2,7,4,1,9,8,5,6/E:(8,9)/it:im -
glutamine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/gln.html18 Jul 2024: university of cambridge. glutamine. Glutamine. Gln. Q. SMILES. N[C@H](C(O)=O)CCC(N)=O. Canonical SMILES NC(CCC(=O)N)C(=O)O. InChI. InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1. AuxInfo=1/1/N:4,1,3,5,8,2,7,6,9,10/E:(9 -
aspartic acid
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/asp.html18 Jul 2024: university of cambridge. aspartic acid. Aspartic Acid. Asp. D. SMILES. N[C@@H](CC(O)=O)C(O)=O. Canonical SMILES NC(CC(=O)O)C(=O)O. InChI. InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1. AuxInfo=1/1/N:3,2,7,4,1,8,9,5,6/E:(6,7)(8 -
lysine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/lys.html18 Jul 2024: university of cambridge. lysine. Lysine. Lys. K. SMILES. N[C@](CCCCN)([H])C(O)=O. Canonical SMILES NCCCCC(N)C(=O)O. InChI. InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1. AuxInfo=1/1/N:5,6,3,7,2,9,8,1,10,11/E:(9,10)/it:im/rA -
Boltzmann Factors
https://www-jmg.ch.cam.ac.uk/tools/magnus/boltz.html18 Jul 2024: university of cambridge. Boltzmann Factors. Boltzmann Factors. Paul Kirby. Sorry, your browser does not support Java. Click on the graph to find the ratio expected for a particular energy difference. The temperature (in Kelvin) may be adjusted using -
Optical Rotation Calculation
https://www-jmg.ch.cam.ac.uk/tools/magnus/optRot.html18 Jul 2024: university of cambridge. Optical Rotation Calculation. Sorry, your web browser does not support java. Goodman Group, 2005-2024; privacy; last updated July 18, 2024. -
normal modes visualisation
https://www-jmg.ch.cam.ac.uk/cil/SGTL/cadNMA.html18 Jul 2024: university of cambridge. normal modes visualisation. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Normal Modes Visualisation. Cadpac and -
glutamic acid
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/glu.html18 Jul 2024: university of cambridge. glutamic acid. Glutamic Acid. Glu. E. SMILES. N[C@H](C(O)=O)CCC(O)=O. Canonical SMILES NC(CCC(=O)O)C(=O)O. InChI. InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1. AuxInfo=1/1/N:4,1,3,5,8,2,6,7,9,10 -
histidine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/his.html18 Jul 2024: university of cambridge. histidine. Histidine. His. H. SMILES. N[C@@H](CC1=CN=CN1)C(O)=O. Canonical SMILES NC(Cc1cnc[nH]1)C(=O)O. InChI. InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1. AuxInfo=1/1/N:3,5,7,4,2,9,1 -
The Eyring Equation
https://www-jmg.ch.cam.ac.uk/tools/magnus/eyring.html18 Jul 2024: university of cambridge. The Eyring Equation. The Eyring Equation applet. Sorry, your browser does not support Java. J. M. Goodman, P. D. Kirby, and L. O. Haustedt Tetrahedron Lett. 2000, 41, 9879-9882. Goodman Group, 2005-2024; privacy; last -
VAMP notes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/vamp.html18 Jul 2024: university of cambridge. VAMP notes. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. VAMP Notes. VAMP is a semi-empirical molecular orbital -
phenylalanine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/phe.html18 Jul 2024: university of cambridge. phenylalanine. Phenylalanine. Phe. F. SMILES. N[C@](CC1=CC=CC=C1)([H])C(O)=O. Canonical SMILES NC(Cc1ccccc1)C(=O)O. InChI. InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1. AuxInfo=1/1/N:8,7,9 -
proline
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/pro.html18 Jul 2024: university of cambridge. proline. Proline. Pro. P. SMILES. OC([C@@]1([H])NCCC1)=O. Canonical SMILES OC(=O)C1CCCN1. InChI. InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1. -
arginine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/arg.html18 Jul 2024: university of cambridge. arginine. arginine. Arg. R. SMILES. N[C@@H](CCCNC(N)=N)C(O)=O. Canonical SMILES NC(CCCNC(=N)N)C(=O)O. InChI. 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. AuxInfo=1/1/N:4,3,5,2,10,7 -
mopac notes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/mopac.html18 Jul 2024: university of cambridge. mopac notes. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Mopac Notes. Mopac is a semi-empirical molecular -
power of prime input and output
https://www-jmg.ch.cam.ac.uk/cil/SGTL/pp.html18 Jul 2024: university of cambridge. power of prime input and output. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Power of Prime input and output. -
alanine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/ala.html18 Jul 2024: university of cambridge. alanine. alanine. Ala. A. SMILES. N[C@@H](C)C(O)=O. Canonical SMILES CC(N)C(=O)O. InChI. InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1. -
tyrosine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/tyr.html18 Jul 2024: university of cambridge. tyrosine. Tyrosine. Tyr. Y. SMILES. N[C@@](C(O)=O)([H])CC1=CC=C(O)C=C1. Canonical SMILES NC(Cc1ccc(O)cc1)C(=O)O. InChI. InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1.
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