Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

T5G : Summary

Code

T5G

One-letter code

X

Molecule name

4-bromobenzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-bromobenzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 4-bromanylbenzenesulfonamide

Formula

C6 H6 Br N O2 S

Formal charge

0

Molecular weight

236.086 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc(c1)Br)S(N)(=O)=O
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(Br)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1S(=O)(=O)N)Br
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(Br)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1S(=O)(=O)N)Br

IUPAC InChI

InChI=1S/C6H6BrNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)

IUPAC InChI key

STYQHICBPYRHQK-UHFFFAOYSA-N
T5G

wwPDB Information

Atom count

17 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-16

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned