Chemical Components in the PDB

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REE : Summary

Code

REE

One-letter code

X

Molecule name

2-(2-carboxyethyl)-1,1,1-trimethyldiazanium

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(2-carboxyethyl)-1,1,1-trimethylhydrazinium
OpenEye OEToolkits 1.7.0 (2-carboxyethylamino)-trimethyl-azanium

Formula

C6 H15 N2 O2

Formal charge

1

Molecular weight

147.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCN[N+](C)(C)C
SMILES CACTVS 3.370 C[N+](C)(C)NCCC(O)=O
SMILES OpenEye OEToolkits 1.7.0 C[N+](C)(C)NCCC(=O)O
Canonical SMILES CACTVS 3.370 C[N+](C)(C)NCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C[N+](C)(C)NCCC(=O)O

IUPAC InChI

InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3/p+1

IUPAC InChI key

PVBQYTCFVWZSJK-UHFFFAOYSA-O
REE

wwPDB Information

Atom count

25 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned