Chemical Components in the PDB

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NM3 : Summary

Code

NM3

One-letter code

X

Molecule name

ethyl-dimethyl-(4-oxidanyl-4-oxidanylidene-butyl)azanium

Systematic names

ProgramVersionName
ACDLabs 12.01 3-carboxy-N-ethyl-N,N-dimethylpropan-1-aminium
OpenEye OEToolkits 1.7.6 ethyl-dimethyl-(4-oxidanyl-4-oxidanylidene-butyl)azanium

Formula

C8 H18 N O2

Formal charge

1

Molecular weight

160.234 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC[N+](C)(C)CC
SMILES CACTVS 3.385 CC[N+](C)(C)CCCC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC[N+](C)(C)CCCC(=O)O
Canonical SMILES CACTVS 3.385 CC[N+](C)(C)CCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[N+](C)(C)CCCC(=O)O

IUPAC InChI

InChI=1S/C8H17NO2/c1-4-9(2,3)7-5-6-8(10)11/h4-7H2,1-3H3/p+1

IUPAC InChI key

ISMYCKWHOZKHNJ-UHFFFAOYSA-O
NM3

wwPDB Information

Atom count

29 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-16

Last modified at

2014-05-12

Status

Released

Obsoleted

Not Assigned