Chemical Components in the PDB

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1PS : Summary

Code

1PS

One-letter code

X

Molecule name

3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE

Synonyms

1-(3-SULFOPROPYL) PYRIDINIUM
PPS

Systematic names

ProgramVersionName
ACDLabs 10.04 3-pyridinium-1-ylpropane-1-sulfonate
OpenEye OEToolkits 1.5.0 3-pyridin-1-ium-1-ylpropane-1-sulfonate

Formula

C8 H11 N O3 S

Formal charge

0

Molecular weight

201.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]S(=O)(=O)CCC[n+]1ccccc1
SMILES CACTVS 3.341 [O-][S](=O)(=O)CCC[n+]1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1cc[n+](cc1)CCCS(=O)(=O)[O-]
Canonical SMILES CACTVS 3.341 [O-][S](=O)(=O)CCC[n+]1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc[n+](cc1)CCCS(=O)(=O)[O-]

IUPAC InChI

InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

IUPAC InChI key

REEBJQTUIJTGAL-UHFFFAOYSA-N
1PS

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-11-14

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned