Chemical Components in the PDB

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9ZE : Summary

Code

9ZE

One-letter code

X

Molecule name

1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
OpenEye OEToolkits 1.7.6 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

Formula

C10 H10 O3

Formal charge

0

Molecular weight

178.185 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc2OCCOc2c1)C
SMILES CACTVS 3.385 CC(=O)c1ccc2OCCOc2c1
SMILES OpenEye OEToolkits 1.7.6 CC(=O)c1ccc2c(c1)OCCO2
Canonical SMILES CACTVS 3.385 CC(=O)c1ccc2OCCOc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)c1ccc2c(c1)OCCO2

IUPAC InChI

InChI=1S/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3

IUPAC InChI key

HGVWMTAIIYNQSI-UHFFFAOYSA-N
9ZE

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-31

Last modified at

2014-02-21

Status

Released

Obsoleted

Not Assigned