Chemical Components in the PDB

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2W0 : Summary

Code

2W0

One-letter code

X

Molecule name

(2E,4E,6Z,8E)-3,7-dimethyl-8-(5-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,4E,6Z,8E)-3,7-dimethyl-8-(5-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid
OpenEye OEToolkits 1.7.6 (2E,4E,6Z,8E)-3,7-dimethyl-8-(5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid

Formula

C21 H24 O2

Formal charge

0

Molecular weight

308.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)\C=C(\C=C\C=C(/C=C2/c1cccc(c1CCC2)C)C)C
SMILES CACTVS 3.385 CC(C=CC=C(C)C=C1CCCc2c(C)cccc12)=CC(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1cccc2c1CCCC2=CC(=CC=CC(=CC(=O)O)C)C
Canonical SMILES CACTVS 3.385 CC(/C=C/C=C(C)\C=C\1CCCc2c(C)cccc\12)=C\C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccc\2c1CCC/C2=C\C(=C/C=C/C(=C/C(=O)O)/C)\C

IUPAC InChI

InChI=1S/C21H24O2/c1-15(7-4-8-16(2)14-21(22)23)13-18-10-6-11-19-17(3)9-5-12-20(18)19/h4-5,7-9,12-14H,6,10-11H2,1-3H3,(H,22,23)/b8-4+,15-7-,16-14+,18-13+

IUPAC InChI key

PUNLLTFBKSEJRJ-MLZXBFFUSA-N
2W0

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-28

Last modified at

2014-06-13

Status

Released

Obsoleted

Not Assigned