Chemical Components in the PDB

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MRE : Summary

Code

MRE

One-letter code

X

Molecule name

2-(4-DIMETHYLAMINOPHENYL)DIAZENYLBENZOIC ACID

Synonyms

METHYL RED

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid
OpenEye OEToolkits 1.5.0 2-(4-dimethylaminophenyl)diazenylbenzoic acid

Formula

C15 H15 N3 O2

Formal charge

0

Molecular weight

269.299 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c2ccccc2/N=N/c1ccc(N(C)C)cc1
SMILES CACTVS 3.341 CN(C)c1ccc(cc1)N=Nc2ccccc2C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CN(C)c1ccc(cc1)N=Nc2ccccc2C(=O)O
Canonical SMILES CACTVS 3.341 CN(C)c1ccc(cc1)N=Nc2ccccc2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)c1ccc(cc1)/N=N/c2ccccc2C(=O)O

IUPAC InChI

InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+

IUPAC InChI key

CEQFOVLGLXCDCX-WUKNDPDISA-N
MRE

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-08-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned