Chemical Components in the PDB

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1HS : Summary

Code

1HS

One-letter code

X

Molecule name

2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid
OpenEye OEToolkits 1.7.6 2-[(2S)-2-oxidanylpropyl]sulfanylethanesulfonic acid

Formula

C5 H12 O4 S2

Formal charge

0

Molecular weight

200.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)CCSCC(O)C
SMILES CACTVS 3.370 C[CH](O)CSCC[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(CSCCS(=O)(=O)O)O
Canonical SMILES CACTVS 3.370 C[C@H](O)CSCC[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](CSCCS(=O)(=O)O)O

IUPAC InChI

InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m0/s1

IUPAC InChI key

QWNJCCLFGYAGRK-YFKPBYRVSA-N
1HS

wwPDB Information

Atom count

23 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-18

Last modified at

2013-03-22

Status

Released

Obsoleted

Not Assigned