Chemical Components in the PDB

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9DE : Summary

Code

9DE

One-letter code

X

Molecule name

4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide

Formula

C12 H11 Br N2 O4 S2

Formal charge

0

Molecular weight

391.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(N[S](=O)(=O)c2ccc(Br)cc2)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1NS(=O)(=O)c2ccc(cc2)Br)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(N[S](=O)(=O)c2ccc(Br)cc2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1NS(=O)(=O)c2ccc(cc2)Br)S(=O)(=O)N

IUPAC InChI

InChI=1S/C12H11BrN2O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,(H2,14,16,17)

IUPAC InChI key

NLJFWGABSSGIJO-UHFFFAOYSA-N
9DE

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-10

Last modified at

2018-01-12

Status

Released

Obsoleted

Not Assigned