Chemical Components in the PDB

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9HB : Summary

Code

9HB

One-letter code

X

Molecule name

Dimethyl fumarate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 dimethyl butanedioate

Formula

C6 H10 O4

Formal charge

0

Molecular weight

146.141 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)CCC(=O)OC
SMILES OpenEye OEToolkits 2.0.6 COC(=O)CCC(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)CCC(=O)OC
Canonical SMILES OpenEye OEToolkits 2.0.6 COC(=O)CCC(=O)OC

IUPAC InChI

InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3

IUPAC InChI key

MUXOBHXGJLMRAB-UHFFFAOYSA-N
9HB

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

2017-05-19

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned