Chemical Components in the PDB

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S2O : Summary

Code

S2O

One-letter code

X

Molecule name

4-(2-hydroxyethyl)benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-hydroxyethyl)benzenesulfonamide
OpenEye OEToolkits 1.9.2 4-(2-hydroxyethyl)benzenesulfonamide

Formula

C8 H11 N O3 S

Formal charge

0

Molecular weight

201.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1ccc(cc1)CCO
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(CCO)cc1
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CCO)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(CCO)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CCO)S(=O)(=O)N

IUPAC InChI

InChI=1S/C8H11NO3S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2,(H2,9,11,12)

IUPAC InChI key

RYKHXKKLCRPAJP-UHFFFAOYSA-N
S2O

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

2015-03-24

Last modified at

2016-01-29

Status

Released

Obsoleted

Not Assigned