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- ChemComp-MBT: 3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM -

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Basic information

EntryDatabase: PDB chemical components / ID: MBT
NameName: 3,7-bis(dimethylamino)phenothiazin-5-ium / Synonyms: METHYLENE BLUE
Commentmedication*YM

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Chemical information

Composition
Formula: C16H18N3S / Number of atoms: 38 / Formula weight: 284.399 / Formal charge: 1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MBT / Ideal coordinates details: Corina V3.40
History
Create componentApr 13, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / 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 10.04[s+]1c3c(nc2c1cc(cc2)N(C)C)ccc(N(C)C)c3
CACTVS 3.341CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C
OpenEye OEToolkits 1.5.0CN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C

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SMILES CANONICAL

CACTVS 3.341CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C
OpenEye OEToolkits 1.5.0CN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C

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InChI

InChI 1.03InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1

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InChIKey

InChI 1.03RBTBFTRPCNLSDE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,7-bis(dimethylamino)phenothiazin-5-ium
OpenEye OEToolkits 1.5.0N,N,N',N'-tetramethylphenothiazin-5-ium-3,7-diamine

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PDB entries

Showing all 6 items

PDB-2yve:
Crystal structure of the methylene blue-bound form of the multi-drug binding transcriptional repressor CgmR

PDB-3zyx:
Crystal structure of human monoamine oxidase B in complex with methylene blue and bearing the double mutation I199A-Y326A

PDB-4xyp:
Crystal structure of a piscine viral fusion protein

PDB-5acm:
Mcg immunoglobulin variable domain with methylene blue

PDB-5dlp:
Acetylcholinesterase Methylene Blue no PEG

PDB-5e4t:
Acetylcholinesterase Methylene Blue with PEG

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