Chemical Components in the PDB

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EP1 : Summary

Code

EP1

One-letter code

X

Molecule name

3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-SULFONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
OpenEye OEToolkits 1.5.0 3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid

Formula

C9 H20 N2 O4 S

Formal charge

0

Molecular weight

252.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)CCCN1CCN(CCO)CC1
SMILES CACTVS 3.341 OCCN1CCN(CCC[S](O)(=O)=O)CC1
SMILES OpenEye OEToolkits 1.5.0 C1CN(CCN1CCCS(=O)(=O)O)CCO
Canonical SMILES CACTVS 3.341 OCCN1CCN(CCC[S](O)(=O)=O)CC1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CN(CCN1CCCS(=O)(=O)O)CCO

IUPAC InChI

InChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)

IUPAC InChI key

OWXMKDGYPWMGEB-UHFFFAOYSA-N
EP1

wwPDB Information

Atom count

36 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-11-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned