Chemical Components in the PDB

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6FE : Summary

Code

6FE

One-letter code

X

Molecule name

4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline

Synonyms

MALACHITE GREEN DERIVATIVE MG-2P

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline

Formula

C24 H28 N2 O

Formal charge

0

Molecular weight

360.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)[C](=[C]2C=C[CH](C=C2)N(C)C)c3ccc(cc3)N(C)C
SMILES OpenEye OEToolkits 1.7.6 CN(C)c1ccc(cc1)C(=C2C=CC(C=C2)N(C)C)c3ccc(cc3)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[C](=[C@]2C=C[CH](C=C2)N(C)C)c3ccc(cc3)N(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)c1ccc(cc1)C(=C2C=CC(C=C2)N(C)C)c3ccc(cc3)OC

IUPAC InChI

InChI=1S/C24H28N2O/c1-25(2)21-12-6-18(7-13-21)24(20-10-16-23(27-5)17-11-20)19-8-14-22(15-9-19)26(3)4/h6-17,21H,1-5H3/b24-18-/t21-/m0/s1

IUPAC InChI key

FEUHGUIYUWEJCH-JHGYQWQCSA-N
6FE

wwPDB Information

Atom count

55 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-27

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned