Chemical Components in the PDB

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DP8 : Summary

Code

DP8

One-letter code

X

Molecule name

N,N-dimethyl-2-(4-phenoxyphenoxy)ethanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N-dimethyl-2-(4-phenoxyphenoxy)ethanamine
OpenEye OEToolkits 1.7.6 N,N-dimethyl-2-(4-phenoxyphenoxy)ethanamine

Formula

C16 H19 N O2

Formal charge

0

Molecular weight

257.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c2ccc(Oc1ccccc1)cc2)CCN(C)C
SMILES CACTVS 3.385 CN(C)CCOc1ccc(Oc2ccccc2)cc1
SMILES OpenEye OEToolkits 1.7.6 CN(C)CCOc1ccc(cc1)Oc2ccccc2
Canonical SMILES CACTVS 3.385 CN(C)CCOc1ccc(Oc2ccccc2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)CCOc1ccc(cc1)Oc2ccccc2

IUPAC InChI

InChI=1S/C16H19NO2/c1-17(2)12-13-18-14-8-10-16(11-9-14)19-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3

IUPAC InChI key

INAQPAUETXGHJF-UHFFFAOYSA-N
DP8

wwPDB Information

Atom count

38 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-06

Last modified at

2015-02-06

Status

Released

Obsoleted

Not Assigned