Chemical Components in the PDB

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WK3 : Summary

Code

WK3

One-letter code

X

Molecule name

N-benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium

Systematic names

ProgramVersionName
ACDLabs 12.01 N-benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium
OpenEye OEToolkits 2.0.7 [2-[(2,6-dimethylphenyl)amino]-2-oxidanylidene-ethyl]-diethyl-(phenylmethyl)azanium

Formula

C21 H29 N2 O

Formal charge

1

Molecular weight

325.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1c(C)cccc1C)C[N+](Cc1ccccc1)(CC)CC
SMILES CACTVS 3.385 CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CC[N+](CC)(Cc1ccccc1)CC(=O)Nc2c(cccc2C)C
Canonical SMILES CACTVS 3.385 CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[N+](CC)(Cc1ccccc1)CC(=O)Nc2c(cccc2C)C

IUPAC InChI

InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1

IUPAC InChI key

ZFQMTVNLDNXRNQ-UHFFFAOYSA-O
WK3

wwPDB Information

Atom count

53 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-16

Last modified at

2023-04-07

Status

Released

Obsoleted

Not Assigned