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- ChemComp-6FE: 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphen... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6FE
NameName: 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline
Synonyms: MALACHITE GREEN DERIVATIVE MG-2P

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Chemical information

Composition
Formula: C24H28N2O / Number of atoms: 55 / Formula weight: 360.492 / Formal charge: 0
Others

5aao

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6FE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AAO
History
Create componentJul 27, 2015
Initial releaseFeb 3, 2016
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03FEUHGUIYUWEJCH-JHGYQWQCSA-N

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PDB entries

Showing all 1 items

PDB-5aao:
Crystal structure of fluorogen-activating designed ankyrin repeat protein (DARPin) dimer in complex with malachite green

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