Chemical Components in the PDB

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DE3 : Summary

Code

DE3

One-letter code

X

Molecule name

N,N-diethyl-3-methylbenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N-diethyl-3-methylbenzamide
OpenEye OEToolkits 1.7.0 N,N-diethyl-3-methyl-benzamide

Formula

C12 H17 N O

Formal charge

0

Molecular weight

191.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N(CC)CC)c1cccc(c1)C
SMILES CACTVS 3.370 CCN(CC)C(=O)c1cccc(C)c1
SMILES OpenEye OEToolkits 1.7.0 CCN(CC)C(=O)c1cccc(c1)C
Canonical SMILES CACTVS 3.370 CCN(CC)C(=O)c1cccc(C)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 CCN(CC)C(=O)c1cccc(c1)C

IUPAC InChI

InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3

IUPAC InChI key

MMOXZBCLCQITDF-UHFFFAOYSA-N
DE3

wwPDB Information

Atom count

31 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-06-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned