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ISIS/draw and ISIS/base
https://www-jmg.ch.cam.ac.uk/cil/SGTL/MDL/mdl.html18 Jul 2024: university of cambridge. ISIS/draw and ISIS/base. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. ISIS/Draw and ISIS/Base. ISIS/Draw may be -
Hydrogen-bond stabilization in oxyanion holes
https://www-jmg.ch.cam.ac.uk/publications/C2OB06717J.html18 Jul 2024: university of cambridge. Hydrogen-bond stabilization in oxyanion holes. How best to stabilise oxyanions with hydrogen bonds? The usual diagram for this shows a flat structure. Enzymes, however, prefer to place the hydrogen bonds at ninety degrees to -
upgrade 1997
https://www-jmg.ch.cam.ac.uk/cil/SGTL/upgrade97.html18 Jul 2024: university of cambridge. upgrade 1997. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Upgrade 1997. Some of the Silicon Graphics Teaching -
practical six: databases
https://www-jmg.ch.cam.ac.uk/cil/SGTL/prac6.html18 Jul 2024: university of cambridge. practical six: databases. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Practical Six: Databases. (1) Searching the -
practical five: viewing orbitals and normal modes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/prac5.html18 Jul 2024: university of cambridge. practical five: viewing orbitals and normal modes. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Practical Five: -
adamantane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/adamantane.html18 Jul 2024: university of cambridge. adamantane. SMILES. C1(C2)CC(CC2C3)CC3C1. Canonical SMILES. C1C2CC3CC1CC(C2)C3. InChI. InChI=1/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+. -
decalin (cis)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cisdecalin.html18 Jul 2024: university of cambridge. decalin (cis). SMILES. [H][C@@]12[C@@](CCCC2)([H])CCCC1. Canonical SMILES. C1CCC2CCCCC2C1. InChI. InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10+. -
notes for new users
https://www-jmg.ch.cam.ac.uk/cil/SGTL/newuser.html18 Jul 2024: university of cambridge. notes for new users. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Notes for New Users. Your account will give you -
Polymorph control
https://www-jmg.ch.cam.ac.uk/publications/jdrudis200711006.html18 Jul 2024: university of cambridge. Polymorph control. Polymorph control: past, present and future. A. Llinas and J. M. Goodman Drug Discovery Today 2008, 13, 198-210. DOI: 10.1016/j.drudis.2007.11.006. Other papers on solubility and polymorphs include:. -
cyclohexene
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclohexene.html18 Jul 2024: university of cambridge. cyclohexene. SMILES. C1C=CCCC1. Canonical SMILES. C1CCC=CC1. InChI. InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2. -
polyketides
https://www-jmg.ch.cam.ac.uk/data/molecules/polyketides/18 Jul 2024: university of cambridge. polyketides. Goodman Group, 2005-2024; privacy; last updated July 18, 2024. -
practical one: building molecules
https://www-jmg.ch.cam.ac.uk/cil/SGTL/prac1.html18 Jul 2024: university of cambridge. practical one: building molecules. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Practical One: Building Molecules. -
alphabetical list of countries
https://www-jmg.ch.cam.ac.uk/data/c2k/c2knation.html18 Jul 2024: university of cambridge. alphabetical list of countries. c2k - Alphabetical List of Countries. Total number of countries: 138. Total number of departments: 1857. Democratic Republic of the Congo 1. United States of America 642. Zimbabwe 1. Goodman -
c60
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/c60.html18 Jul 2024: university of cambridge. c60. SMILES. C12=C(C3=C4C5=C67)C8=C9C%10=C1C(C%11=C%12%13)=C%14C%10=C(C%15=C%16C%17=C%18C%19=C%20C%21=C%18C%22=C%16C%23=C%24C%15=C%14C%13=C%24C%25=C%26C%23=C%22%27)C%17=C9C%19=C8C4=C%20C5=C%28C%21=C%27C%29=C%26C%30=C%25C%12=C -
#sketchBINOL
https://www-jmg.ch.cam.ac.uk/publications/sketchBINOL.html18 Jul 2024: university of cambridge. sketchBINOL. How best to sketch BINOL, and BINOL-derived catalysts, to illustrate how its shape can transfer stereogenic information to substrates? The above diagram is consistent with the view of BINOL we have used in:. 2005 -
countries in order of number of departments
https://www-jmg.ch.cam.ac.uk/data/c2k/c2knumber.html18 Jul 2024: university of cambridge. countries in order of number of departments. c2k - Countries in Order of Number of Departmnets. Total number of countries: 138. Total number of departments: 1857. United States of America 642. Democratic Republic. of the -
cyclopentane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclopentane.html18 Jul 2024: university of cambridge. cyclopentane. SMILES. C1CCCC1. Canonical SMILES. C1CCCC1. InChI. InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2. AuxInfo=1/0/N:1,2,5,3,4/E:(1,2,3,4,5)/rA:5nCCCCC/rB:s1;s2;s3;s1s4;/rC:-.4125,-.6348,0;.4125,-.6348,0;.6674,.1498,0;0,.6348,0; -
galactose
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/galactose.html18 Jul 2024: university of cambridge. galactose. Notes D-Galactose is a common naturally-occuring sugar. SMILES. O[C@H]1[C@@H](CO)O[C@H](O)[C@H](O)[C@H]1O. Canonical SMILES. 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. -
cycloheptane (conformation one)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cycloheptane.html18 Jul 2024: university of cambridge. cycloheptane (conformation one). SMILES. C1CCCCCC1. Canonical SMILES. C1CCCCCC1. InChI. InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2. AuxInfo=1/0/N:1,2,7,3,6,4,5/E:(1,2,3,4,5,6,7)/rA:7nCCCCCCC/rB:s1;s2;s3;s4;s5;s1s6;/rC:-.7127,.5376 -
Instructions for the calculation of CP3
https://www-jmg.ch.cam.ac.uk/tools/nmr/instructions.html18 Jul 2024: university of cambridge. CP3 calculation. How do I calculate CP3? CP3 is a parameter which helps to assign structure and stereochemistry by comparing experimental and calculated NMR spectra. The calculation of CP3 is a three step process:. Enter -
decalin (trans)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/transdecalin.html18 Jul 2024: university of cambridge. decalin (trans). SMILES. [H][C@@]12[C@](CCCC2)([H])CCCC1. Canonical SMILES. C1CCC2CCCCC2C1. InChI. InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10-. -
tamiflu
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/tamiflu.html18 Jul 2024: university of cambridge. tamiflu. Alternate names. oseltamivir. Literature. Tamiflu is a treatment for flu, which inhibits neuraminidase. Review:. The synthetic development of the anti-influenza neuraminidase inhibitor oseltamivir phosphate (Tamiflu) -
Dolabriferol
https://www-jmg.ch.cam.ac.uk/publications/anie201109080.html18 Jul 2024: university of cambridge. Dolabriferol. In 1996, we predicted that it should be possible to make dolabriferol by this pathway, after a computational analysis of the many competing processes that could result from the rearrangement (Org. Lett. 2005, 7, -
taxol
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/taxol.html18 Jul 2024: university of cambridge. taxol. SMILES. CC1=C([C@@H](OC(C)=O)C2=O)C(C)(C)[C@@]([C@@H](OC(C3=CC=CC=C3)=O)[C@@]4([H])[C@@]2(C)[C@@H](O)C[C@@H]5[C@@]4(OC(C)=O)CO5)(O)C[C@@H]1OC([C@H](O)[C@@H](NC(C6=CC=CC=C6)=O)C7=CC=CC=C7)=O. Canonical SMILES. -
cycloheptane (conformation two)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cycloheptane2.html18 Jul 2024: university of cambridge. cycloheptane (conformation two). SMILES. C1CCCCCC1. Canonical SMILES. C1CCCCCC1. InChI. InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2. AuxInfo=1/0/N:1,2,7,3,6,4,5/E:(1,2,3,4,5,6,7)/rA:7nCCCCCCC/rB:s1;s2;s3;s4;s5;s1s6;/rC:-.7127,.5376 -
c70
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/c70.html18 Jul 2024: university of cambridge. c70. SMILES. -
Amino Acids
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/18 Jul 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. -
bicyclo[2.2.2]octane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/bicyclooctane.html18 Jul 2024: university of cambridge. bicyclo[2.2.2]octane. SMILES. [H][C@@]1(CC2)CC[C@]2([H])CC1. Canonical SMILES. C1CC2CCC1CC2. InChI. InChI=1/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+. AuxInfo=1/0/N:8,4,5,7,1,3,6,2/E:(1,2,3,4,5,6)(7,8)/rA:10nCCCCCCCCHH/rB -
COMM
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/comm.html18 Jul 2024: university of cambridge. COMM. COMM. COMM. introduces a comment. The rest of the line is ignored. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied without the written permission of the author. -
metolachlor
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/metolachlor.html18 Jul 2024: university of cambridge. metolachlor. Alternate names aS,5S metolachlor. Notes Metolachlor is a pesticide which has a chiral centre and also shows axial chirality. The latter does no appear to have a big effect on its activity, but the S form is -
INVT
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/invt.html18 Jul 2024: university of cambridge. INVT. INVT. This command takes no arguments. It inverts a whole molecule by negating the Z-coordinate. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied without the written -
DATM
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/datm.html18 Jul 2024: university of cambridge. DATM. DATM. DATM a. Delete atom number a. This command contains no checks for consistency in the resulting structure. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied -
DATT
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/datt.html18 Jul 2024: university of cambridge. DATT. DATT. DATT a. Delete all atoms of type a. This command contains no checks for consistency in the resulting structure. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied -
CATM
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/catm.html18 Jul 2024: university of cambridge. CATM. CATM. CATM a b. Change atom number a to atom type b. A list of MacroModel atom types is available. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied without the -
DBND
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/dbnd.html18 Jul 2024: university of cambridge. DBND. DBND. DBND a b. This command breaks the bond between atoms a and b and fills the valency of each with a hydrogen, directed along the broken bond. This inevitably gives a rather strained structure. Acca and Acca -
SBCF
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/sbcf.html18 Jul 2024: university of cambridge. SBCF. SBCF. SBCF filename. This command gives the filename for a substructure constraints file. It is used with the CHNG command. There can only be one. SBCF. command in any command file, and so it can be anywhere in the file -
LROT
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/lrot.html18 Jul 2024: university of cambridge. LROT. LROT. LROT a b c d. This command must be followed by four integers. The integers are atom numbers that define a torsion bond. All values of this angle will be listed to the log file. Acca and Acca documentation: -
HH2O
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/hh2o.html18 Jul 2024: university of cambridge. HH2O. HH2O. HH2O. This command takes the isolated oxygen atoms which are often found in PDB files, and adds hydrogens to them to form waters. It checks if there are isolated hydrogens within 1.1 Å and joins these up if two -
MInChI
https://www-jmg.ch.cam.ac.uk/data/molecules/minchi.html18 Jul 2024: university of cambridge. MInChI. The name MInChI now refers to the Mixture InChI. This Java code generates MInChI from InChI and vice versa. It may be used under the terms of the Artistic License. import java.io.; / This class turns an InChI string -
BNDO
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/bndo.html18 Jul 2024: university of cambridge. BNDO. BNDO. BNDO a b c. This command must be followed by three integers. The first two integers must be atom numbers, and the third integer is the new bond order which is required between them. A bond must already exist -
chemists in the academic world
https://www-jmg.ch.cam.ac.uk/data/c2k/people/applet.html18 Jul 2024: university of cambridge. chemists in the academic world. Chemists in the Academic World. Sorry, your browser does not support Java. Goodman Group, 2005-2024; privacy; last updated July 18, 2024. -
DEBG
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/debg.html18 Jul 2024: university of cambridge. DEBG. DEBG. DEBG. a. The. DEBG. command controls the amount of information being written to the. COMFL.log. file. Can only have one number for each. DEBG. command, but can have any number of DEBG lines. DEBG 1 Reading and -
DBLE
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/dble.html18 Jul 2024: university of cambridge. DBLE. DBLE. DBLE a b c d. This command replaces an sp3 atom with an sp2 atom. The first number is the atom number of an sp3 carbon atom, which will be turned into an sp2 carbon atom. The second and third numbers (b and c) -
macroModel
https://www-jmg.ch.cam.ac.uk/cil/SGTL/MacroModel.html18 Jul 2024: university of cambridge. macroModel. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. MacroModel Notes. How to start MacroModel / How to stop -
general chemistry journals
https://www-jmg.ch.cam.ac.uk/data/c2k/cj/general.html18 Jul 2024: university of cambridge. general chemistry journals. General. Chemicke Zvesti; published under the auspices of the Slovak Academy of Sciences, the Slovak Chemical Society and the Faculty of Chemistry, Tomas Bata University, Zlin). was Chemistry in -
ROTA
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/rota.html18 Jul 2024: university of cambridge. ROTA. ROTA. ROTA a b theta. This command must be followed by two integers and a floating point number. The integers are atom numbers that define a torsion bond. This bond must not be cyclic, although the program does not -
FLTD
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/fltd.html18 Jul 2024: university of cambridge. FLTD. FLTD. FLTD a b c maxdist. This command filters out all structures for which the two atoms numbered a and b are either above or below a certain distance apart. The. FLTD. command must be followed by three integers and -
ADDA
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/adda.html18 Jul 2024: university of cambridge. ADDA. ADDA. ADDA a b c d. This command must be followed by four integers. The integers are atom numbers. A new atom, of type 3, will be added at the centre of the atoms listed, and at the end of the MacroModel data file. The -
FLIP
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/flip.html18 Jul 2024: university of cambridge. FLIP. FLIP. FLIP. a b c d e. FLIP. must be followed by five integers, defining how a chiral centre is to be changed. The first integer is the atom number of the centre to be inverted, the second and third are two atoms which -
SROT
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/srot.html18 Jul 2024: university of cambridge. SROT. SROT. SROT a b c d theta. This command must be followed by four integers and a floating point number. The integers are atom numbers that define a torsion bond. This bond must not be cyclic, although the program does
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