Chemical Components in the PDB

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58X : Summary

Code

58X

One-letter code

X

Molecule name

(2E)-3,7-dimethylocta-2,6-dienoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3,7-dimethylocta-2,6-dienoic acid
OpenEye OEToolkits 1.9.2 (2E)-3,7-dimethylocta-2,6-dienoic acid

Formula

C10 H16 O2

Formal charge

0

Molecular weight

168.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(=[C@H]CCC(=[C@H]C(O)=O)C)C
SMILES CACTVS 3.385 CC(C)=CCCC(C)=CC(O)=O
SMILES OpenEye OEToolkits 1.9.2 CC(=CCCC(=CC(=O)O)C)C
Canonical SMILES CACTVS 3.385 CC(C)=CCC\C(C)=C\C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(=CCC/C(=C/C(=O)O)/C)C

IUPAC InChI

InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+

IUPAC InChI key

ZHYZQXUYZJNEHD-VQHVLOKHSA-N
58X

wwPDB Information

Atom count

28 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-26

Last modified at

2015-10-23

Status

Released

Obsoleted

Not Assigned