Chemical Components in the PDB

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OCE : Summary

Code

OCE

One-letter code

X

Molecule name

octanedioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 octanedioic acid
OpenEye OEToolkits 1.7.0 octanedioic acid

Formula

C8 H14 O4

Formal charge

0

Molecular weight

174.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCCCC(=O)O
SMILES CACTVS 3.370 OC(=O)CCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.7.0 C(CCCC(=O)O)CCC(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)CCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C(CCCC(=O)O)CCC(=O)O

IUPAC InChI

InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

IUPAC InChI key

TYFQFVWCELRYAO-UHFFFAOYSA-N
OCE

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-26

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned