Chemical Components in the PDB

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PBE : Summary

Code

PBE

One-letter code

X

Molecule name

1,1-DIMETHYL-PROLINIUM

Synonyms

PROLINE BETAINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-carboxy-1,1-dimethylpyrrolidinium
OpenEye OEToolkits 1.5.0 (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid

Formula

C7 H14 N O2

Formal charge

1

Molecular weight

144.192 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1[N+](C)(C)CCC1
SMILES CACTVS 3.341 C[N+]1(C)CCC[CH]1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C[N+]1(CCCC1C(=O)O)C
Canonical SMILES CACTVS 3.341 C[N+]1(C)CCC[C@H]1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N+]1(CCC[C@H]1C(=O)O)C

IUPAC InChI

InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1

IUPAC InChI key

CMUNUTVVOOHQPW-LURJTMIESA-O
PBE

wwPDB Information

Atom count

24 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-04-20

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned