Chemical Components in the PDB

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1O8 : Summary

Code

1O8

One-letter code

X

Molecule name

(2E,4E,6Z,8E)-8-(3,4-dihydronaphthalen-1(2H)-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,4E,6Z,8E)-8-(3,4-dihydronaphthalen-1(2H)-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid
OpenEye OEToolkits 1.7.6 (2E,4E,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethyl-octa-2,4,6-trienoic acid

Formula

C20 H22 O2

Formal charge

0

Molecular weight

294.387 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)\C=C(\C=C\C=C(/C=C2/c1ccccc1CCC2)C)C
SMILES CACTVS 3.370 CC(C=CC=C(C)C=C1CCCc2ccccc12)=CC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(=CC(=O)O)C=CC=C(C)C=C1CCCc2c1cccc2
Canonical SMILES CACTVS 3.370 CC(/C=C/C=C(C)\C=C1/CCCc2ccccc12)=C\C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C(=C\C(=O)O)/C=C/C=C(/C)\C=C\1/CCCc2c1cccc2

IUPAC InChI

InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+

IUPAC InChI key

PPGNMFUMZSAZCW-VOYUZAMQSA-N
1O8

wwPDB Information

Atom count

44 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-19

Last modified at

2013-11-08

Status

Released

Obsoleted

Not Assigned