Chemical Components in the PDB

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NEQ : Summary

Code

NEQ

One-letter code

X

Molecule name

N-ETHYLMALEIMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-ethyl-1H-pyrrole-2,5-dione
OpenEye OEToolkits 1.5.0 1-ethylpyrrole-2,5-dione

Formula

C6 H7 N O2

Formal charge

0

Molecular weight

125.125 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C=CC(=O)N1CC
SMILES CACTVS 3.341 CCN1C(=O)C=CC1=O
SMILES OpenEye OEToolkits 1.5.0 CCN1C(=O)C=CC1=O
Canonical SMILES CACTVS 3.341 CCN1C(=O)C=CC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCN1C(=O)C=CC1=O

IUPAC InChI

InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3

IUPAC InChI key

HDFGOPSGAURCEO-UHFFFAOYSA-N
NEQ

wwPDB Information

Atom count

16 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-11-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned