Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

N8R : Summary

Code

N8R

One-letter code

X

Molecule name

Dyclonine

Synonyms

1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one
OpenEye OEToolkits 2.0.7 1-(4-butoxyphenyl)-3-piperidin-1-yl-propan-1-one

Formula

C18 H27 N O2

Formal charge

0

Molecular weight

289.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1
SMILES CACTVS 3.385 CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2
SMILES OpenEye OEToolkits 2.0.7 CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2
Canonical SMILES CACTVS 3.385 CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2

IUPAC InChI

InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3

IUPAC InChI key

BZEWSEKUUPWQDQ-UHFFFAOYSA-N
N8R

wwPDB Information

Atom count

48 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-25

Last modified at

2022-06-03

Status

Released

Obsoleted

Not Assigned