Chemical Components in the PDB

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QSH : Summary

Code

QSH

One-letter code

X

Molecule name

3,5-bis(bromanyl)-4-oxidanyl-benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3,5-bis(bromanyl)-4-oxidanyl-benzoic acid

Formula

C7 H4 Br2 O3

Formal charge

0

Molecular weight

295.913 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cc(Br)c(O)c(Br)c1
SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Br)O)Br)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(Br)c(O)c(Br)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Br)O)Br)C(=O)O

IUPAC InChI

InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

IUPAC InChI key

PHWAJJWKNLWZGJ-UHFFFAOYSA-N
QSH

wwPDB Information

Atom count

16 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-31

Last modified at

2020-09-11

Status

Released

Obsoleted

Not Assigned