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practical three: quantitative drug design
https://www-jmg.ch.cam.ac.uk/cil/SGTL/prac3.html6 May 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 has been replaced by the.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: -
proline
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/pro.html6 May 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. -
phenylalanine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/phe.html6 May 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 -
arginine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/arg.html6 May 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 -
ethane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/ethane.html6 May 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 -
teaching and computers
https://www-jmg.ch.cam.ac.uk/cil/SGTL/teach/6 May 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 has been replaced by the.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 -
alanine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/ala.html6 May 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.html6 May 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. -
Solutions to Kinetic Equations
https://www-jmg.ch.cam.ac.uk/software/kin_demo.html6 May 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 May 6, 2024. -
java
https://www-jmg.ch.cam.ac.uk/cil/SGTL/java.html6 May 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, -
methane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/methane.html6 May 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. -
setting priorities
https://www-jmg.ch.cam.ac.uk/cil/SGTL/nice.html6 May 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 -
isoStar
https://www-jmg.ch.cam.ac.uk/cil/SGTL/isostar.html6 May 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 -
propane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/propane.html6 May 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 -
chemistry in europe
https://www-jmg.ch.cam.ac.uk/data/c2k/europe.html6 May 2024: university of cambridge. chemistry in europe. c2k - Chemistry in Europe. The Rest of Europe. This index and the programs used to maintain it are developed in the Goodman Group. All links checked: October 2019. The Rest of Europe. Albania. -
sending mail
https://www-jmg.ch.cam.ac.uk/cil/SGTL/mail.html6 May 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 -
unpublished crystal structures
https://www-jmg.ch.cam.ac.uk/cil/SGTL/labquest.html6 May 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. -
cadpac notes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/cadpac.html6 May 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. -
miscellaneous molecules
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/6 May 2024: university of cambridge. miscellaneous molecules. Goodman Group, 2005-2024; privacy; last updated May 6, 2024. -
normal modes visualisation
https://www-jmg.ch.cam.ac.uk/cil/SGTL/cadNMA.html6 May 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 -
power of prime input and output
https://www-jmg.ch.cam.ac.uk/cil/SGTL/pp.html6 May 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. -
Periodic Table
https://www-jmg.ch.cam.ac.uk/tools/magnus/PeriodicTable.html6 May 2024: university of cambridge. Periodic Table. Sorry, your web browser does not support java. For best images, set your monitor to at least 256 colours. The data from this periodic table can be used to calculate a molecular weight from a formula and -
zolpidem
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/zolpidem.html6 May 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. -
benzene
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/benzene.html6 May 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 -
cerius2
https://www-jmg.ch.cam.ac.uk/cil/SGTL/cerius2.html6 May 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. -
3-tert-butyl-3-isopropyl-2,2,4,4-tetramethyl-pentane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/c16.html6 May 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: -
Alkanes which cannot be made
https://www-jmg.ch.cam.ac.uk/publications/ci0497657.html6 May 2024: university of cambridge. Alkanes which cannot be made. What Is the Smallest Saturated Acyclic Alkane that Cannot Be Made? K. M. N. de Silva and J. M. Goodman J. Chem. Inf. Model. 2005, 45, 81-87. DOI: 10.1021/ci0497657. Related work:. 2005-2024; -
acca - version 0.931
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/6 May 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 -
Solubility Challenge
https://www-jmg.ch.cam.ac.uk/publications/ci800058v.html6 May 2024: university of cambridge. Solubility Challenge. Solubility Challenge: Can You Predict Solubilities of Thirty-Two Molecules Using a Database of One Hundred Reliable Measurements. A. Llinas, R. C. Glen, J. M. Goodman J. Chem. Inf. Model. 2008, 48, -
3,3-di-tert-butyl-2,2,4,4-tetramethyl-pentane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/c17.html6 May 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. -
Molecular Square Host
https://www-jmg.ch.cam.ac.uk/publications/ja801508q.html6 May 2024: university of cambridge. Molecular Square Host. Dynamic Combinatorial Discovery of a [2]-Catenane and its Guest-Induced Conversion into a Molecular Square Host. K. R. West, R. F. Ludlow, P. T. Corbett, P. Besenius, F. M. Mansfeld, P. A. G. Cormack, -
tryptophan
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/trp.html6 May 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, -
amino acids
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/6 May 2024: university of cambridge. amino acids. Leu. L. (CH. 3. ). 2. CHCH. 2. Ile. I. CH. 3. CH. 2. CH(CH. 3. ). Tyr. Y. HOC. 6. H. 4. CH. 2. Trp. W. Indole-CH. 2. Thr. T. CH. 3. CH(OH). Met. M. CH. 3. SCH. 2. CH. 2. Asn. N. H. 2. NCOCH. 2. Gln. Q. H. 2. -
cambridge crystallographic database
https://www-jmg.ch.cam.ac.uk/cil/SGTL/CCDC.html6 May 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 -
mopac notes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/mopac.html6 May 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 -
contributors to acca
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/history.html6 May 2024: university of cambridge. contributors to acca. Contributors to Acca. A number of people have worked on Acca. -
Boiling Points
https://www-jmg.ch.cam.ac.uk/tools/magnus/boil.html6 May 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 -
books and reviews
https://www-jmg.ch.cam.ac.uk/cil/SGTL/books.html6 May 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 -
calcium hydroxide with six water molecules
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/caohoh.html6 May 2024: university of cambridge. calcium hydroxide with six water molecules. Notes. This structure comes from minimising the energy of a Ca(OH). 2. 6H. 2. O cluster using B3LYP. SMILES. [H]O[Ca]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H]. Canonical -
cyclohexane (chair)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclohexane.html6 May 2024: university of cambridge. cyclohexane (chair). SMILES. C1CCCCC1. Canonical SMILES. C1CCCCC1. InChI. InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2. -
glucose
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/glucose.html6 May 2024: university of cambridge. glucose. SMILES. O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@]([H])(CO)O1. Canonical SMILES. OCC1OC(O)C(O)C(O)C1O. InChI. InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1. -
DL_POLY notes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/dl_poly.html6 May 2024: university of cambridge. DL_POLY notes. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. DL_POLY Notes. DL_POLY is a parallel molecular -
Michaelis Menten Equation
https://www-jmg.ch.cam.ac.uk/tools/magnus/michmenten.html6 May 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 -
polyketides
https://www-jmg.ch.cam.ac.uk/data/molecules/polyketides/6 May 2024: university of cambridge. polyketides. Goodman Group, 2005-2024; privacy; last updated May 6, 2024. -
royal society of chemistry
https://www-jmg.ch.cam.ac.uk/data/c2k/cj/rsc.html6 May 2024: university of cambridge. royal society of chemistry. was Chemistry in Britain). includes Faraday Transactions). merging Perkin I and Perkin II). Goodman Group, 2005-2024; privacy; last updated May 6, 2024. -
beilstein/crossfire
https://www-jmg.ch.cam.ac.uk/cil/beilstein.html6 May 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 -
biphenyl
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/biphenyl.html6 May 2024: university of cambridge. biphenyl. SMILES. C1(C2=CC=CC=C2)=CC=CC=C1. Canonical SMILES. c1ccc(cc1)c2ccccc2. InChI. InChI=1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H. -
ribose
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/ribose.html6 May 2024: university of cambridge. ribose. Alternate names D-ribose. beta-ribose. D-β-ribose. SMILES. O[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O1. Canonical SMILES. InChI. InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1. -
NMR calculation
https://www-jmg.ch.cam.ac.uk/publications/jo8003138.html6 May 2024: university of cambridge. NMR calculation. Stereostructure Assignment of Flexible Five-Membered Rings by GIAO. 13. C NMR Calculations: Prediction of the Stereochemistry of Elatenyne. S. G. Smith, R. S. Paton, J. W. Burton, and J. M. Goodman J. Org. -
1,5-Anti Stereocontrol
https://www-jmg.ch.cam.ac.uk/publications/jo701849x.html6 May 2024: university of cambridge. 1,5-Anti Stereocontrol. 1,5-Anti Stereocontrol in the Boron-Mediated Aldol Reactions of β-Alkoxy Methyl Ketones: The Role of the Formyl Hydrogen Bond. R. S. Paton and J. M. Goodman J. Org. Chem. 2008, 73, 1253-1263. This
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