Chemical Components in the PDB

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EOU : Summary

Code

EOU

One-letter code

X

Molecule name

dimethyl (~{E})-but-2-enedioate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 dimethyl (~{E})-but-2-enedioate

Formula

C6 H8 O4

Formal charge

0

Molecular weight

144.125 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)C=CC(=O)OC
SMILES OpenEye OEToolkits 2.0.7 COC(=O)C=CC(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)/C=C/C(=O)OC
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)/C=C/C(=O)OC

IUPAC InChI

InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+

IUPAC InChI key

LDCRTTXIJACKKU-ONEGZZNKSA-N
EOU

wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-17

Last modified at

2020-07-31

Status

Released

Obsoleted

Not Assigned