Chemical Components in the PDB

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BCH : Summary

Code

BCH

One-letter code

X

Molecule name

2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM

Synonyms

BUTYRYLTHIOCHOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(butanoylsulfanyl)-N,N,N-trimethylethanaminium
OpenEye OEToolkits 1.5.0 2-butanoylsulfanylethyl-trimethyl-azanium

Formula

C9 H20 N O S

Formal charge

1

Molecular weight

190.326 Da

SMILES

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

IUPAC InChI

InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1

IUPAC InChI key

AWBGQVBMGBZGLS-UHFFFAOYSA-N
BCH

wwPDB Information

Atom count

32 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-04-17

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned