Chemical Components in the PDB

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JJ7 : Summary

Code

JJ7

One-letter code

X

Molecule name

1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one
OpenEye OEToolkits 2.0.6 1-[4-(2-methoxyethylamino)piperidin-1-yl]ethanone

Formula

C10 H20 N2 O2

Formal charge

0

Molecular weight

200.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(N1CCC(CC1)NCCOC)=O
SMILES CACTVS 3.385 COCCNC1CCN(CC1)C(C)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCC(CC1)NCCOC
Canonical SMILES CACTVS 3.385 COCCNC1CCN(CC1)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCC(CC1)NCCOC

IUPAC InChI

InChI=1S/C10H20N2O2/c1-9(13)12-6-3-10(4-7-12)11-5-8-14-2/h10-11H,3-8H2,1-2H3

IUPAC InChI key

RMJGIXARLGOLGM-UHFFFAOYSA-N
JJ7

wwPDB Information

Atom count

34 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-10

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned