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- ChemComp-EBS: 3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-2(3H)-YLIDENE... -

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Basic information

EntryDatabase: PDB chemical components / ID: EBS
NameName: 3-ethyl-2-[(2Z)-2-(3-ethyl-6-sulfo-1,3-benzothiazol-2(3H)-ylidene)hydrazino]-6-sulfo-3H-1,3-benzothiazol-1-ium

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Chemical information

Composition
Formula: C18H18N4O6S4 / Number of atoms: 50 / Formula weight: 514.619 / Formal charge: 0
Others

1of0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EBS / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1OF0
History
Create componentApr 3, 2003
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=S(=O)(O)c1ccc2N(C(/Sc2c1)=N\N=C4/Sc3cc(ccc3N4CC)S(=O)(=O)O)CC
CACTVS 3.341CCN1C(Sc2cc(ccc12)[S](O)(=O)=O)=NN=C3Sc4cc(ccc4N3CC)[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CCN1c2ccc(cc2SC1=NN=C3N(c4ccc(cc4S3)S(=O)(=O)O)CC)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.341CCN1\C(Sc2cc(ccc12)[S](O)(=O)=O)=N/N=C/3Sc4cc(ccc4N/3CC)[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CCN1c2ccc(cc2SC1=NN=C3N(c4ccc(cc4S3)S(=O)(=O)O)CC)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17-,20-18+

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InChIKey

InChI 1.03ZTOJFFHGPLIVKC-YAFCTCPESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2Z)-3-ethyl-2-[(2E)-(3-ethyl-6-sulfo-1,3-benzothiazol-2(3H)-ylidene)hydrazono]-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid
OpenEye OEToolkits 1.5.03-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid

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PDB entries

Showing all 4 items

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CRYSTAL STRUCTURE OF BACILLUS SUBTILIS COTA AFTER 1H SOAKING WITH ABTS

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Substrate and dioxygen binding to the endospore coat laccase CotA from Bacillus subtilis

PDB-4yvn:
Crystal structure of CotA laccase complexed with ABTS at a novel binding site

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Chaetomium thermophilum FAD-dependent oxidoreductase in complex with ABTS

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