Chemical Components in the PDB

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3SW : Summary

Code

3SW

One-letter code

X

Molecule name

(2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid
OpenEye OEToolkits 1.7.6 (2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyl-octa-2,4,6-trienoic acid

Formula

C24 H34 O2

Formal charge

0

Molecular weight

354.526 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)\C=C(\C=C\C=C(/C=C1/C(=C(CCC1)C2CC2)CCC(C)C)C)C
SMILES CACTVS 3.385 CC(C)CCC1=C(CCCC1=CC(C)=CC=CC(C)=CC(O)=O)C2CC2
SMILES OpenEye OEToolkits 1.7.6 CC(C)CCC1=C(CCCC1=CC(=CC=CC(=CC(=O)O)C)C)C2CC2
Canonical SMILES CACTVS 3.385 CC(C)CCC1=C(CCC/C1=C\C(C)=C/C=C/C(C)=C/C(O)=O)C2CC2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)CCC\1=C(CCC/C1=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)C2CC2

IUPAC InChI

InChI=1S/C24H34O2/c1-17(2)11-14-23-21(9-6-10-22(23)20-12-13-20)15-18(3)7-5-8-19(4)16-24(25)26/h5,7-8,15-17,20H,6,9-14H2,1-4H3,(H,25,26)/b8-5+,18-7-,19-16+,21-15+

IUPAC InChI key

SCCVQQDOUFNKGM-RBEOCVBDSA-N
3SW

wwPDB Information

Atom count

60 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-21

Last modified at

2015-09-18

Status

Released

Obsoleted

Not Assigned