Chemical Components in the PDB

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T8S : Summary

Code

T8S

One-letter code

X

Molecule name

1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide
OpenEye OEToolkits 2.0.7 1-ethanoyl-~{N}-methyl-~{N}-propan-2-yl-piperidine-4-carboxamide

Formula

C12 H22 N2 O2

Formal charge

0

Molecular weight

226.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCC(C(N(C(C)C)C)=O)CC1)C(=O)C
SMILES CACTVS 3.385 CC(C)N(C)C(=O)C1CCN(CC1)C(C)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)N(C)C(=O)C1CCN(CC1)C(=O)C
Canonical SMILES CACTVS 3.385 CC(C)N(C)C(=O)C1CCN(CC1)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)N(C)C(=O)C1CCN(CC1)C(=O)C

IUPAC InChI

InChI=1S/C12H22N2O2/c1-9(2)13(4)12(16)11-5-7-14(8-6-11)10(3)15/h9,11H,5-8H2,1-4H3

IUPAC InChI key

CELKOAKJTFSHIV-UHFFFAOYSA-N
T8S

wwPDB Information

Atom count

38 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-16

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned