Chemical Components in the PDB

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WW3 : Summary

Code

WW3

One-letter code

X

Molecule name

4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide
OpenEye OEToolkits 1.7.6 4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide

Formula

C12 H18 N4 O2 S

Formal charge

0

Molecular weight

282.362 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c2ccc(/N=N/N1CCCCCC1)cc2
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)N=NN2CCCCCC2
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1N=NN2CCCCCC2)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)N=NN2CCCCCC2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1/N=N/N2CCCCCC2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C12H18N4O2S/c13-19(17,18)12-7-5-11(6-8-12)14-15-16-9-3-1-2-4-10-16/h5-8H,1-4,9-10H2,(H2,13,17,18)/b15-14+

IUPAC InChI key

CIAKXEZVKQYCME-CCEZHUSRSA-N
WW3

wwPDB Information

Atom count

37 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-25

Last modified at

2014-11-21

Status

Released

Obsoleted

Not Assigned