Chemical Components in the PDB

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4JC : Summary

Code

4JC

One-letter code

X

Molecule name

4-ethylbenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-ethylbenzenesulfonamide
OpenEye OEToolkits 1.9.2 4-ethylbenzenesulfonamide

Formula

C8 H11 N O2 S

Formal charge

0

Molecular weight

185.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(N)(=O)c1ccc(cc1)CC
SMILES CACTVS 3.385 CCc1ccc(cc1)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.9.2 CCc1ccc(cc1)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 CCc1ccc(cc1)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CCc1ccc(cc1)S(=O)(=O)N

IUPAC InChI

InChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)

IUPAC InChI key

MLTGAVXHWSDGIS-UHFFFAOYSA-N
4JC

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-23

Last modified at

2016-01-29

Status

Released

Obsoleted

Not Assigned