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practical one: building molecules
https://www-jmg.ch.cam.ac.uk/cil/SGTL/prac1.html6 May 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 has been replaced by the.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. -
index of canonical SMILES
https://www-jmg.ch.cam.ac.uk/data/molecules/smilesindex.html6 May 2024: university of cambridge. index of canonical SMILES. Goodman Group, 2005-2024; privacy; last updated May 6, 2024. -
cyclohexane (twist boat)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclohexanetwistboat.html6 May 2024: university of cambridge. cyclohexane (twist boat). SMILES. C1CCCCC1. Canonical SMILES. C1CCCCC1. InChI. InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2. -
arachidonic acid
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/arachidonicacid.html6 May 2024: university of cambridge. arachidonic acid. SMILES. CCCCC/C=CC/C=CC/C=CC/C=CCCCC(O)=O. Canonical SMILES. CCCCCC=CCC=CCC=CCC=CCCCC(=O)O. InChI. -
examples
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/examples.html6 May 2024: university of cambridge. examples. Examples. A simple FLIP command file. INFILE OUTFILE COMM This file will flip atom number 1, keeping 2 and 3 COMM unchanged and swapping 4 and 5. FLIP 1 2 3 4 5. A simple CHNG command file. INFILE OUTFILE COMM This -
c60
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/c60.html6 May 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 -
arabinose (alpha pyranose)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/arabinose_pa.html6 May 2024: university of cambridge. arabinose (alpha pyranose). Alternate names arabinose. α-arabinose. SMILES. O[C@H]1[C@@H](O)[C@H](O)[C@H](O)CO1. Canonical SMILES. InChI. InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m1/s1. -
dracorubin
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/dracorubin.html6 May 2024: university of cambridge. dracorubin. SMILES. O=C1C(C)=C2C(C(O3)=C1)=C(C(C(O[C@H]([C@@]4=CC=CC=C4)CC5)=C5C(OC)=C6)=C6O2)C=C3C7=CC=CC=C7. Canonical SMILES. COc1cc2oc3c(C)c(=O)cc4oc(cc(c2c5OC(CCc15)c6ccccc6)c43)c7ccccc7. InChI. InChI=1/C32H24O5/c1-18-23 -
arabinose (beta pyranose)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/arabinose_pb.html6 May 2024: university of cambridge. arabinose (beta pyranose). Alternate names arabinose. β-arabinose. SMILES. O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)CO1. Canonical SMILES. InChI. InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m1/s1. -
arabinose (beta furanose)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/arabinose_fb.html6 May 2024: university of cambridge. arabinose (beta furanose). Alternate names arabinose. β-arabinose. SMILES. O[C@H]1[C@H](O)[C@@H](CO)O[C@@H]1O. 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. -
arabinose (alpha furanose)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/arabinose_fa.html6 May 2024: university of cambridge. arabinose (alpha furanose). Alternate names arabinose. α-arabinose. SMILES. O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1O. 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. -
environment and agriculture
https://www-jmg.ch.cam.ac.uk/data/c2k/cj/environ.html6 May 2024: university of cambridge. environment and agriculture. Environment and Agriculture. March 2013). was Chemistry in Britain). ChemNetBase On line chemical information. formerly Proceedings of the Indian Academy of Sciences (Chemical Sciences)). June -
taxol
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/taxol.html6 May 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. -
macroModel atom types
https://www-jmg.ch.cam.ac.uk/cil/SGTL/mmod_atomtypes.html6 May 2024: university of cambridge. macroModel atom types. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. MacroModel Atom Types. MacroModel - Atom and -
CHNG
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/chng.html6 May 2024: university of cambridge. CHNG. CHNG. CHNG a b c d e. CHNG. must be followed by five integers. The first two are atom numbers. The first atom is the point of attachment of the sidechain, and will remain unchanged. The second atom will be changed into -
practical five: viewing orbitals and normal modes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/prac5.html6 May 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: -
Genetic Code
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/code.html6 May 2024: university of cambridge. Genetic Code. Genetic Code. AAA Lys ACA Thr AGA Arg ATA Ile AAC Asn ACC Thr AGC Ser ATC Ile AAG Lys ACG Thr AGG Arg ATG Met/start AAT Asn ACT Thr AGT Ser ATT Ile CAA Gln CCA Pro CGA Arg CTA Leu CAC His CCC Pro CGC Arg CTC -
Alanine
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/ala.html6 May 2024: university of cambridge. Alanine. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman Group, -
Arginine
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/arg.html6 May 2024: university of cambridge. Argnine. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman Group, -
Asparagine
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/asn.html6 May 2024: university of cambridge. Asparagine. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman -
Glutamine
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/gln.html6 May 2024: university of cambridge. Glutamine. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman -
Histidine
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/his.html6 May 2024: university of cambridge. Histidine. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman -
Isoleucine
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/ile.html6 May 2024: university of cambridge. Isoleucine. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman -
Leucine
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/leu.html6 May 2024: university of cambridge. Leucine. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman Group, -
Lysine
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/lys.html6 May 2024: university of cambridge. Lysine. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman Group, -
Methionine
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/met.html6 May 2024: university of cambridge. Methionine. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman -
Phenylalanine
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/phe.html6 May 2024: university of cambridge. Phenylalanine. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman -
Proline
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/pro.html6 May 2024: university of cambridge. Proline. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman Group, -
Serine
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/ser.html6 May 2024: university of cambridge. Serine. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman Group, -
Threonine
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/thr.html6 May 2024: university of cambridge. Threonine. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman -
Tryptophan
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/trp.html6 May 2024: university of cambridge. Tryptophan. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman -
Tyrosine
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/tyr.html6 May 2024: university of cambridge. Tyrosine. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman Group -
Valine
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/val.html6 May 2024: university of cambridge. Valine. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman Group, -
Cysteine
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/cys.html6 May 2024: university of cambridge. Cysteine. Cysteine. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. -
R metolachlor
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/metolachlor_R.html6 May 2024: university of cambridge. R metolachlor. Alternate names aS, 5R 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 -
Aspartic Acid
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/asp.html6 May 2024: university of cambridge. Aspartic Acid. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman -
Glutamic Acid
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/glu.html6 May 2024: university of cambridge. Glutamic Acid. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman -
Glycine
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/gly.html6 May 2024: university of cambridge. Glycine. Gly. G. Glycine is achiral. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse -
Guanine
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/guanine.html6 May 2024: university of cambridge. Guanine. Guanine is one of the four bases which form pairs to make up the rungs of the DNA helix. Guanine (G) forms a pair with a base called Cytosine (C). CG. More information. Guanine also plays a role in biochemical -
abietic acid
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/abietic_acid.html6 May 2024: university of cambridge. abietic acid. SMILES. CC(C)C1=CC2=CC[C@@]3([H])[C@](C)(C(O)=O)CCC[C@]3(C)[C@@]2([H])CC1. Canonical SMILES. CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C2CC1)C(=O)O. InChI. -
cavicularin
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cavicularin.html6 May 2024: university of cambridge. cavicularin. Notes This molecule is chiral. The absolute configuration is not known. The three-dimensional picture, above, may show the natural product or may be its enantiomer. The InChI (version 1) naming system cannot -
RBx11160
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/antimalarial.html6 May 2024: university of cambridge. RBx11160. Literature. Spiro and Dispiro-1,2,4-trioxolanes as Antimalarial Peroxides: Charting a Workable Structure-Activity Relationship Using Simple Prototypes. Y. Dong, J. Chollet, H. Matile, S. A. Charman, F. C. K. Chiu, -
9,10 dimethoxy[7]helicene
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/helicene.html6 May 2024: university of cambridge. 9,10 dimethoxy[7]helicene. Notes. Literature. Efficient Phenanthrene, Helicene, and Azahelicene Syntheses. D. C. Harrowven, I. L. Guy and L. Nanson Angew. Chem. Int. Ed. 2006, 45, 2242-2245. SMILES. -
glabrescol
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/glabrescol.html6 May 2024: university of cambridge. glabrescol. Literature. The stereochemistry of glabrescol. B. R. Bellenie and J. M. Goodman Tetrahedron Letters 2001, 42, 7477-7479. DOI: 10.1016/S0040-4039(01)01551-9. SMILES. CC(C)(O)[C@@](O1)([H])CC[C@]1(C)[C@@](O2)([H])CC -
c70
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/c70.html6 May 2024: university of cambridge. c70. SMILES. -
eadfrith
https://www-jmg.ch.cam.ac.uk/cil/SGTL/Eadfrith.html6 May 2024: university of cambridge. eadfrith. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Eadfrith. If you want to look at a molecule quickly, -
macroModel
https://www-jmg.ch.cam.ac.uk/cil/SGTL/MacroModel.html6 May 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 -
computational chemistry journals
https://www-jmg.ch.cam.ac.uk/data/c2k/cj/comp.html6 May 2024: university of cambridge. computational chemistry journals. Computational. March 2013). Chemicke Zvesti; published under the auspices of the Slovak Academy of Sciences, the Slovak Chemical Society and the Faculty of Chemistry, Tomas Bata University, -
Crambin
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/misc/crambin.html6 May 2024: university of cambridge. Crambin. Sorry - your browser cannot display Java. Use the mouse to rotate the molecules. Hold down the 'shift' key and move the mouse to move them. Hold down the 'control' key and move the mouse to scale them. Goodman Group, -
platensimycin
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/platensimycin.html6 May 2024: university of cambridge. platensimycin. Literature. Platensimycin is a selective FabF inhibitor with potent antibiotic properties. J. Wang, S. M. Soisson, K. Young, W. Shoop, S. Kodali, A. Galgoci, R. Painter, G. Parthasarathy, Y. S. Tang, R.
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