Chemical Components in the PDB

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D2M : Summary

Code

D2M

One-letter code

X

Molecule name

4-(2,6-dimethoxyphenoxy)-2,6-dimethoxyphenol

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(2,6-dimethoxyphenoxy)-2,6-dimethoxyphenol
OpenEye OEToolkits 1.5.0 4-(2,6-dimethoxyphenoxy)-2,6-dimethoxy-phenol

Formula

C16 H18 O6

Formal charge

0

Molecular weight

306.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1cc(OC)c(O)c(OC)c1)c2c(OC)cccc2OC
SMILES CACTVS 3.341 COc1cc(Oc2c(OC)cccc2OC)cc(OC)c1O
SMILES OpenEye OEToolkits 1.5.0 COc1cccc(c1Oc2cc(c(c(c2)OC)O)OC)OC
Canonical SMILES CACTVS 3.341 COc1cc(Oc2c(OC)cccc2OC)cc(OC)c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cccc(c1Oc2cc(c(c(c2)OC)O)OC)OC

IUPAC InChI

InChI=1S/C16H18O6/c1-18-11-6-5-7-12(19-2)16(11)22-10-8-13(20-3)15(17)14(9-10)21-4/h5-9,17H,1-4H3

IUPAC InChI key

JKALBPJYUOVWCR-UHFFFAOYSA-N
D2M

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned