Chemical Components in the PDB

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06B : Summary

Code

06B

One-letter code

X

Molecule name

3-bromo-2,6-dimethoxybenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-bromo-2,6-dimethoxybenzoic acid
OpenEye OEToolkits 1.7.6 3-bromanyl-2,6-dimethoxy-benzoic acid

Formula

C9 H9 Br O4

Formal charge

0

Molecular weight

261.069 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(OC)c(c1OC)C(=O)O
SMILES CACTVS 3.370 COc1ccc(Br)c(OC)c1C(O)=O
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(c(c1C(=O)O)OC)Br
Canonical SMILES CACTVS 3.370 COc1ccc(Br)c(OC)c1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(c(c1C(=O)O)OC)Br

IUPAC InChI

InChI=1S/C9H9BrO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)

IUPAC InChI key

CUQANLQRQJHIQE-UHFFFAOYSA-N
06B

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-29

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned