Chemical Components in the PDB

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3W9 : Summary

Code

3W9

One-letter code

X

Molecule name

4-(diethylamino)benzaldehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(diethylamino)benzaldehyde
OpenEye OEToolkits 1.9.2 4-(diethylamino)benzaldehyde

Formula

C11 H15 N O

Formal charge

0

Molecular weight

177.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=Cc1ccc(N(CC)CC)cc1
SMILES CACTVS 3.385 CCN(CC)c1ccc(C=O)cc1
SMILES OpenEye OEToolkits 1.9.2 CCN(CC)c1ccc(cc1)C=O
Canonical SMILES CACTVS 3.385 CCN(CC)c1ccc(C=O)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 CCN(CC)c1ccc(cc1)C=O

IUPAC InChI

InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3

IUPAC InChI key

MNFZZNNFORDXSV-UHFFFAOYSA-N
3W9

wwPDB Information

Atom count

28 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-11-24

Last modified at

2015-01-09

Status

Released

Obsoleted

Not Assigned