Chemical Components in the PDB

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0W5 : Summary

Code

0W5

One-letter code

X

Molecule name

(2E,4E)-11-methyldodeca-2,4-dienoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,4E)-11-methyldodeca-2,4-dienoic acid
OpenEye OEToolkits 1.7.6 (2E,4E)-11-methyldodeca-2,4-dienoic acid

Formula

C13 H22 O2

Formal charge

0

Molecular weight

210.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)\C=C\C=C\CCCCCC(C)C
SMILES CACTVS 3.370 CC(C)CCCCCC=CC=CC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)CCCCCC=CC=CC(=O)O
Canonical SMILES CACTVS 3.370 CC(C)CCCCC/C=C/C=C/C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)CCCCC/C=C/C=C/C(=O)O

IUPAC InChI

InChI=1S/C13H22O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h5,7,9,11-12H,3-4,6,8,10H2,1-2H3,(H,14,15)/b7-5+,11-9+

IUPAC InChI key

WJLRHDFJRFVDLR-JEGFTUTRSA-N
0W5

wwPDB Information

Atom count

37 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-19

Last modified at

2012-10-19

Status

Released

Obsoleted

Not Assigned