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- ChemComp-CVI: CRYSTAL VIOLET -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CVI
NameName: crystal violet
Commentantifungal, antibiotic*YM

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Chemical information

Composition
Formula: C25H30N3 / Number of atoms: 58 / Formula weight: 372.526 / Formal charge: 1
Others

1jtx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CVI / Model coordinates PDB-ID: 1JTX
History
Create componentSep 12, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / DrugBank / HMDB / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04C(=C1/C=C\C(=[N+](/C)C)C=C1)(\c2ccc(N(C)C)cc2)c3ccc(N(C)C)cc3
CACTVS 3.341CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C
OpenEye OEToolkits 1.5.0CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C

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SMILES CANONICAL

CACTVS 3.341CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C
OpenEye OEToolkits 1.5.0CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C

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InChI

InChI 1.03InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1

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InChIKey

InChI 1.03LGLFFNDHMLKUMI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(4-{bis[4-(dimethylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium
OpenEye OEToolkits 1.5.0[4-[bis(4-dimethylaminophenyl)methylidene]-1-cyclohexa-2,5-dienylidene]-dimethyl-azanium

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PDB entries

Showing all 5 items

PDB-1jtx:
Crystal structure of the multidrug binding transcriptional regulator QacR bound to crystal violet

PDB-3vw1:
Crystal Strucuture of the Crystal Violet-Bound Form of RamR (Transcriptional Regurator of TetR Family) from Salmonella Typhimurium

PDB-5ov9:
Crystal structure of Acetylcholinesterase in complex with Crystal Violet

PDB-5vlm:
Crystal structure of EilR in complex with crystal violet

PDB-6pub:
Crystal Structure of the Type B Chloramphenicol Acetyltransferase from Vibrio cholerae in the Complex with Crystal Violet

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