Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

EPE : Summary

Code

EPE

One-letter code

X

Molecule name

4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID

Synonyms

HEPES

Systematic names

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

Formula

C8 H18 N2 O4 S

Formal charge

0

Molecular weight

238.305 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)CCN1CCN(CCO)CC1
SMILES CACTVS 3.341 OCCN1CCN(CC1)CC[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 C1CN(CCN1CCO)CCS(=O)(=O)O
Canonical SMILES CACTVS 3.341 OCCN1CCN(CC1)CC[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CN(CCN1CCO)CCS(=O)(=O)O

IUPAC InChI

InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)

IUPAC InChI key

JKMHFZQWWAIEOD-UHFFFAOYSA-N
EPE

wwPDB Information

Atom count

33 (15 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

2020-06-17

Status

Released

Obsoleted

Not Assigned