Chemical Components in the PDB

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MPO : Summary

Code

MPO

One-letter code

X

Molecule name

3[N-MORPHOLINO]PROPANE SULFONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-morpholin-4-ylpropane-1-sulfonic acid
OpenEye OEToolkits 1.5.0 3-morpholin-4-ylpropane-1-sulfonic acid

Formula

C7 H15 N O4 S

Formal charge

0

Molecular weight

209.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)CCCN1CCOCC1
SMILES CACTVS 3.341 O[S](=O)(=O)CCCN1CCOCC1
SMILES OpenEye OEToolkits 1.5.0 C1COCCN1CCCS(=O)(=O)O
Canonical SMILES CACTVS 3.341 O[S](=O)(=O)CCCN1CCOCC1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1COCCN1CCCS(=O)(=O)O

IUPAC InChI

InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)

IUPAC InChI key

DVLFYONBTKHTER-UHFFFAOYSA-N
MPO

wwPDB Information

Atom count

28 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-05-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned