Chemical Components in the PDB

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PIN : Summary

Code

PIN

One-letter code

X

Molecule name

PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID)

Synonyms

PIPES
1,4-PIPERAZINEDIETHANESULFONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2,2'-piperazine-1,4-diyldiethanesulfonic acid
OpenEye OEToolkits 1.5.0 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid

Formula

C8 H18 N2 O6 S2

Formal charge

0

Molecular weight

302.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1
SMILES CACTVS 3.341 O[S](=O)(=O)CCN1CCN(CC1)CC[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O
Canonical SMILES CACTVS 3.341 O[S](=O)(=O)CCN1CCN(CC1)CC[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O

IUPAC InChI

InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)

IUPAC InChI key

IHPYMWDTONKSCO-UHFFFAOYSA-N
PIN

wwPDB Information

Atom count

36 (18 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