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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. -
maestro
https://www-jmg.ch.cam.ac.uk/cil/maestro.html18 Jul 2024: university of cambridge. maestro. Documentation as PDF files in the directory: /usr/glea/schrodinger/docs/maestro5/pdf/. Maestro is a graphical user interface to both MacroModel and Jaguar. It is started by typing:. maestro. This command creates a -
Conjugate Alkenylation of Enones
https://www-jmg.ch.cam.ac.uk/publications/jo8007463.html18 Jul 2024: university of cambridge. Conjugate Alkenylation of Enones. Theoretical Study of the Asymmetric Conjugate Alkenylation of Enones Catalyzed by Binaphthols. R. S. Paton, J. M. Goodman and S. C. Pellegrinet J. Org. Chem. 2008, 73, 5078-5089. DOI: 10.1021 -
Predicting Intrinsic Aqueous Solubility
https://www-jmg.ch.cam.ac.uk/publications/mp7000878.html18 Jul 2024: university of cambridge. Predicting Intrinsic Aqueous Solubility. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle. D. S. Palmer, A. Llinas, I. Morao, G. M. Day, J. M. Goodman, R. C. Glen, and J. B. O. Mitchell Molecular -
Concomitant Hydrate Polymorphism
https://www-jmg.ch.cam.ac.uk/publications/cg700908m.html18 Jul 2024: university of cambridge. Concomitant Hydrate Polymorphism. Concomitant Hydrate Polymorphism in the Precipitation of Sparfloxacin from Aqueous Solution. A. Llinas, J. C. Burley, T. J. Prior, R. C. Glen and J. M. Goodman Cryst. Growth Des. 2008, 8, 114 -
Ring-Opening Polymerization
https://www-jmg.ch.cam.ac.uk/publications/jo702088c.html18 Jul 2024: university of cambridge. Ring-Opening Polymerization. The Mechanism of TBD-Catalyzed Ring-Opening Polymerization of Cyclic Esters. L. Simon and J. M. Goodman J. Org. Chem. 2007, 72, 9656-9662. We show that the proton-transfer process, Mechanism B -
Accessible Chemical Space of Alkanes
https://www-jmg.ch.cam.ac.uk/publications/ci700246b.html18 Jul 2024: university of cambridge. Accessible Chemical Space of Alkanes. Exploration of the Accessible Chemical Space of Acyclic Alkanes. R. S. Paton and J. M. Goodman J. Chem. Inf. Model. 2007, 47, 2124-2132. DOI: 10.1021/ci700246b. It is not possible to -
Asymmetric Allylboration
https://www-jmg.ch.cam.ac.uk/publications/ja210200d.html18 Jul 2024: university of cambridge. Asymmetric Allylboration. Mechanistic Insights into the BINOL-Derived Phosphoric Acid-Catalyzed Asymmetric Allylboration of Aldehydes. M. N. Grayson, S. C. Pellegrinet and J. M. Goodman J. Am. Chem. Soc. 2012, 134, -
zolpidem
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/zolpidem.html18 Jul 2024: university of cambridge. zolpidem. Literature. Zolpidem, which is used as a sleeping pill, has also been reported to temporarily revive some people from a permanent vegetative state. -
writing www pages
https://www-jmg.ch.cam.ac.uk/cil/www.html18 Jul 2024: university of cambridge. writing www pages. Writing WWW Pages. Help for the Chemical Information Laboratory is provided on-line using a hypertext system based on the World Wide Web. If you click on any highlighted word or phrase, you will be taken -
java
https://www-jmg.ch.cam.ac.uk/cil/SGTL/java.html18 Jul 2024: university of cambridge. java. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Java. Java is an object oriented programming language, -
practical three: quantitative drug design
https://www-jmg.ch.cam.ac.uk/cil/SGTL/prac3.html18 Jul 2024: university of cambridge. practical three: quantitative drug design. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Practical Three: -
rasmol notes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/rasmol.html18 Jul 2024: university of cambridge. rasmol notes. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Rasmol Notes. of Rasmol documentation is only -
sending mail
https://www-jmg.ch.cam.ac.uk/cil/SGTL/mail.html18 Jul 2024: university of cambridge. sending mail. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Mail. The Silicon Graphics Workstations are not set up -
beilstein/crossfire
https://www-jmg.ch.cam.ac.uk/cil/beilstein.html18 Jul 2024: university of cambridge. beilstein/crossfire. Beilstein. This page is now obsolete. Beilstein is available to all UK academic institutions. The service runs from Manchester. New users should read the registration information. The software and -
3-tert-butyl-3-isopropyl-2,2,4,4-tetramethyl-pentane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/c16.html18 Jul 2024: university of cambridge. 3-tert-butyl-3-isopropyl-2,2,4,4-tetramethyl-pentane. Literature. What Is the Smallest Saturated Acyclic Alkane that Cannot Be Made? K. M. de Silva and J. M. Goodman J. Chem. Inf. Model. 2005, 45, 81-87. DOI: -
tryptophan
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/trp.html18 Jul 2024: university of cambridge. tryptophan. Tryptophan. Trp. W. SMILES. N[C@@]([H])(CC1=CN([H])C2=C1C=CC=C2)C(O)=O. Canonical SMILES C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N. InChI. InChI=1/C11H13N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5H2,12H3, -
3,3-di-tert-butyl-2,2,4,4-tetramethyl-pentane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/c17.html18 Jul 2024: university of cambridge. 3,3-di-tert-butyl-2,2,4,4-tetramethyl-pentane. Literature. What Is the Smallest Saturated Acyclic Alkane that Cannot Be Made? K. M. de Silva and J. M. Goodman J. Chem. Inf. Model. 2005, 45, 81-87. DOI: 10.1021/ci0497657. -
Michaelis Menten Equation
https://www-jmg.ch.cam.ac.uk/tools/magnus/michmenten.html18 Jul 2024: university of cambridge. Michaelis Menten Equation. Michaelis-Menten. A reacts with E, and turns into B, with rate constant k. 1. , which turns into C and regenerates E, with rate constant k. 2. Now, B can turn back into A and E, with rate constant k -
ethane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/ethane.html18 Jul 2024: university of cambridge. ethane. SMILES. CC. Canonical SMILES. CC. InChI. InChI=1/C2H6/c1-2/h1-2H3. AuxInfo=1/0/N:1,2/E:(1,2)/rA:2nCC/rB:s1;/rC:-.3572,.2062,0;.3572,-.2062,0;. MInChI v0.9. MInChIxe1 C2H6 c1xh2xsh1xh2 H3. Structure files. Updated: 9 -
miscellaneous molecules
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/18 Jul 2024: university of cambridge. miscellaneous molecules. Goodman Group, 2005-2024; privacy; last updated July 18, 2024. -
cadpac notes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/cadpac.html18 Jul 2024: university of cambridge. cadpac notes. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Cadpac Notes. Ab initio molecular orbital program. -
RRF
https://www-jmg.ch.cam.ac.uk/cil/SGTL/rrf.html18 Jul 2024: university of cambridge. RRF. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Root Rational Fraction Program (RRF). A calculator program for -
isoStar
https://www-jmg.ch.cam.ac.uk/cil/SGTL/isostar.html18 Jul 2024: university of cambridge. isoStar. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. IsoStar. These links are only available if you are logged -
reverse polish notation
https://www-jmg.ch.cam.ac.uk/cil/SGTL/rpn.html18 Jul 2024: university of cambridge. reverse polish notation. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Reverse Polish Notation. Reverse Polish -
books and reviews
https://www-jmg.ch.cam.ac.uk/cil/SGTL/books.html18 Jul 2024: university of cambridge. books and reviews. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Books and Reviews. General Text Books:. Chemical -
Solutions to Kinetic Equations
https://www-jmg.ch.cam.ac.uk/software/kin_demo.html18 Jul 2024: university of cambridge. Solutions to Kinetic Equations. A detailed description of these programs has been submitted for publication:. J. Chem. Ed. (1999) 76, 275-277. Goodman Group, 2005-2024; privacy; last updated July 18, 2024. -
methane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/methane.html18 Jul 2024: university of cambridge. methane. SMILES. C. Canonical SMILES. C. InChI. InChI=1/CH4/h1H4. AuxInfo=1/0/N:2/rA:5nHCHHH/rB:s1;s2;s2;s2;/rC:-.0412,.7697,0;-.0412,-.0553,0;-.7557,-.4678,0;.3713,-.7697,0;.7557,-.2688,0;. MInChI v0.9. MInChIxe1 CH4 h1H4. -
propane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/propane.html18 Jul 2024: university of cambridge. propane. SMILES. CCC. Canonical SMILES. CCC. InChI. InChI=1/C3H8/c1-3-2/h3H2,1-2H3. AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:3nCCC/rB:s1;s2;/rC:-.7145,-.2062,0;0,.2062,0;.7145,-.2062,0;. MInChI v0.9. MInChIxe1 C3H8 c1xh3xh2xsh3 -
unpublished crystal structures
https://www-jmg.ch.cam.ac.uk/cil/SGTL/labquest.html18 Jul 2024: university of cambridge. unpublished crystal structures. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Unpublished Crystal Structures. -
benzene
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/benzene.html18 Jul 2024: university of cambridge. benzene. SMILES. C1=CC=CC=C1. Canonical SMILES. c1ccccc1 </testarea> <p> <b>InChI</b><br> <textarea name="inputData" cols="80" rows="8" readonly wrap=soft> InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H. AuxInfo=1/0/N:1,2,6,3,5,4/E:(1,2,3
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