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- ChemComp-TOT: 1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUNDECAMETHYLENE)-BIS-4-3-METHYL... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: TOT
NameName: 1,1-(4,4,8,8-tetramethyl-4,8-diazaundecamethylene)-bis-4-3-methyl-2,3-dihydro-(benzo-1,3-thiazole)-2-methylidene)-quinolinium

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Chemical information

Composition
Formula: C49H58N6S2 / Number of atoms: 115 / Formula weight: 795.155 / Formal charge: 4
Others

108d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TOT / Model coordinates PDB-ID: 108D
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify nameJun 7, 2011
Modify descriptorJun 7, 2011
Modify identifierJun 7, 2011
External linksUniChem / ChemSpider / ChEBI / 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 12.01S\1c8ccccc8N(C/1=C\c3c2c(cccc2)[n+](cc3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]5c4c(cccc4)c(cc5)\C=C7/Sc6ccccc6N7C)C
CACTVS 3.370CN1C(Sc2ccccc12)=Cc3cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]4ccc(C=C5Sc6ccccc6N5C)c7ccccc47)c8ccccc38
OpenEye OEToolkits 1.7.2CN1c2ccccc2SC1=Cc3cc[n+](c4c3cccc4)CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]5ccc(c6c5cccc6)C=C7N(c8ccccc8S7)C

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SMILES CANONICAL

CACTVS 3.370CN1\C(Sc2ccccc12)=C\c3cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]4ccc(/C=C/5Sc6ccccc6N/5C)c7ccccc47)c8ccccc38
OpenEye OEToolkits 1.7.2CN1/C(=C/c2c3c([n+](cc2)CCC[N+](CCC[N+](CCC[n+]4c5c(c(cc4)/C=C/6\Sc7c(cccc7)N6C)cccc5)(C)C)(C)C)cccc3)/Sc8c1cccc8

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InChI

InChI 1.03InChI=1S/C49H58N6S2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4

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InChIKey

InChI 1.03RUIOCPBCVXVVMB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium}
OpenEye OEToolkits 1.7.23-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium

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PDB entries

Showing all 1 items

PDB-108d:
THE SOLUTION STRUCTURE OF A DNA COMPLEX WITH THE FLUORESCENT BIS INTERCALATOR TOTO DETERMINED BY NMR SPECTROSCOPY

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