Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

OP3 : Summary

Code

OP3

One-letter code

X

Molecule name

7-methoxy-7-oxidanylidene-heptanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-methoxy-7-oxidanylidene-heptanoic acid

Formula

C8 H14 O4

Formal charge

0

Molecular weight

174.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)CCCCCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 COC(=O)CCCCCC(=O)O
Canonical SMILES CACTVS 3.385 COC(=O)CCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)CCCCCC(=O)O

IUPAC InChI

InChI=1S/C8H14O4/c1-12-8(11)6-4-2-3-5-7(9)10/h2-6H2,1H3,(H,9,10)

IUPAC InChI key

YOLQOHRXBGFZED-UHFFFAOYSA-N
OP3

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

2023-02-09

Last modified at

2024-01-19

Status

Released

Obsoleted

Not Assigned