Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

VXC : Summary

Code

VXC

One-letter code

X

Molecule name

4-bromanylbenzenesulfonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-bromanylbenzenesulfonic acid

Formula

C6 H5 Br O3 S

Formal charge

0

Molecular weight

237.071 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[S](=O)(=O)c1ccc(Br)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1S(=O)(=O)O)Br
Canonical SMILES CACTVS 3.385 O[S](=O)(=O)c1ccc(Br)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1S(=O)(=O)O)Br

IUPAC InChI

InChI=1S/C6H5BrO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)

IUPAC InChI key

PXACTUVBBMDKRW-UHFFFAOYSA-N
VXC

wwPDB Information

Atom count

16 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-12

Last modified at

2024-01-19

Status

Released

Obsoleted

Not Assigned