Chemical Components in the PDB

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4JE : Summary

Code

4JE

One-letter code

X

Molecule name

4-propylbenzenesulfonamide

Systematic names

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

Formula

C9 H13 N O2 S

Formal charge

0

Molecular weight

199.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(Cc1ccc(cc1)S(=O)(=O)N)C
SMILES CACTVS 3.385 CCCc1ccc(cc1)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.9.2 CCCc1ccc(cc1)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 CCCc1ccc(cc1)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCc1ccc(cc1)S(=O)(=O)N

IUPAC InChI

InChI=1S/C9H13NO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H2,10,11,12)

IUPAC InChI key

CICCMHNIYTXWRF-UHFFFAOYSA-N
4JE

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-23

Last modified at

2016-01-29

Status

Released

Obsoleted

Not Assigned