Chemical Components in the PDB

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E5K : Summary

Code

E5K

One-letter code

X

Molecule name

1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone

Formula

C26 H35 N3 O3

Formal charge

0

Molecular weight

437.574 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(OC)cc4
SMILES OpenEye OEToolkits 2.0.6 CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(cc4)OC
Canonical SMILES CACTVS 3.385 CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(OC)cc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(cc4)OC

IUPAC InChI

InChI=1S/C26H35N3O3/c1-3-27-16-18-28(19-17-27)23-12-14-29(15-13-23)26(30)20-32-25-10-6-22(7-11-25)21-4-8-24(31-2)9-5-21/h4-11,23H,3,12-20H2,1-2H3

IUPAC InChI key

HQHBRBVCWLKIRI-UHFFFAOYSA-N
E5K

wwPDB Information

Atom count

67 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-20

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned