Chemical Components in the PDB

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BET : Summary

Code

BET

One-letter code

X

Molecule name

TRIMETHYL GLYCINE

Systematic names

ProgramVersionName
ACDLabs 10.04 carboxy-N,N,N-trimethylmethanaminium
OpenEye OEToolkits 1.5.0 carboxymethyl-trimethyl-azanium

Formula

C5 H12 N O2

Formal charge

1

Molecular weight

118.154 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C[N+](C)(C)C
SMILES CACTVS 3.341 C[N+](C)(C)CC(O)=O
SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)CC(=O)O
Canonical SMILES CACTVS 3.341 C[N+](C)(C)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)CC(=O)O

IUPAC InChI

InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1

IUPAC InChI key

KWIUHFFTVRNATP-UHFFFAOYSA-O
BET

wwPDB Information

Atom count

20 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned