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- ChemComp-EKJ: 4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-i... -

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Basic information

EntryDatabase: PDB chemical components / ID: EKJ
NameName: 4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium

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Chemical information

Composition
Formula: C23H25N3O2S / Number of atoms: 54 / Formula weight: 407.529 / Formal charge: 2
Others

6c65

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EKJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C65
History
Create componentJan 18, 2018
Initial releaseAug 8, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01c4(Cc1cc[n+](C)c2ccccc12)[n+](CC(NCCOC)=O)c3c(cccc3)s4
CACTVS 3.385COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14
OpenEye OEToolkits 2.0.6C[n+]1ccc(c2c1cccc2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOC

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SMILES CANONICAL

CACTVS 3.385COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14
OpenEye OEToolkits 2.0.6C[n+]1ccc(c2c1cccc2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOC

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InChI

InChI 1.03InChI=1S/C23H24N3O2S/c1-25-13-11-17(18-7-3-4-8-19(18)25)15-23-26(16-22(27)24-12-14-28-2)20-9-5-6-10-21(20)29-23/h3-11,13H,12,14-16H2,1-2H3/q+1/p+1

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InChIKey

InChI 1.03WEFGJTSJMBBARG-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.014-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
OpenEye OEToolkits 2.0.6~{N}-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanamide

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PDB entries

Showing all 3 items

PDB-6c63:
Crystal Structure of the Mango-II Fluorescent Aptamer Bound to TO1-Biotin

PDB-6c65:
Crystal Structure of the Mango-II-A22U Fluorescent Aptamer Bound to TO1-Biotin

PDB-6e8s:
Structure of the iMango-III aptamer bound to TO1-Biotin

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