Chemical Components in the PDB

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9J3 : Summary

Code

9J3

One-letter code

X

Molecule name

4-ethoxy-4-oxobutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-ethoxy-4-oxobutanoic acid
OpenEye OEToolkits 2.0.6 4-ethoxy-4-oxidanylidene-butanoic acid

Formula

C6 H10 O4

Formal charge

0

Molecular weight

146.141 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)CCC(=O)OCC
SMILES CACTVS 3.385 CCOC(=O)CCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)CCC(=O)O
Canonical SMILES CACTVS 3.385 CCOC(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)CCC(=O)O

IUPAC InChI

InChI=1S/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8)

IUPAC InChI key

LOLKAJARZKDJTD-UHFFFAOYSA-N
9J3

wwPDB Information

Atom count

20 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-02

Last modified at

2018-09-07

Status

Released

Obsoleted

Not Assigned