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- ChemComp-QW4: 2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: QW4
NameName: 2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium

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Chemical information

Composition
Formula: C21H19N2OS / Number of atoms: 44 / Formula weight: 347.453 / Formal charge: 1
Others

6v9d

Type: non-polymer / PDB classification: HETAIN / Three letter code: QW4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V9D
History
Create componentJan 3, 2020
Initial releaseMay 20, 2020
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 12.01C=3N(C)c4ccccc4\C(=C\c1[n+](CC(C)=O)c2c(s1)cccc2)C=3
CACTVS 3.385CN1C=CC(=Cc2sc3ccccc3[n+]2CC(C)=O)c4ccccc14
OpenEye OEToolkits 2.0.7CC(=O)C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cccc4)C

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SMILES CANONICAL

CACTVS 3.385CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(C)=O)c4ccccc14
OpenEye OEToolkits 2.0.7CC(=O)C[n+]1c2ccccc2sc1/C=C/3\C=CN(c4c3cccc4)C

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InChI

InChI 1.03InChI=1S/C21H19N2OS/c1-15(24)14-23-19-9-5-6-10-20(19)25-21(23)13-16-11-12-22(2)18-8-4-3-7-17(16)18/h3-13H,14H2,1-2H3/q+1

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InChIKey

InChI 1.03MNJLWFGXGDINRC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium
OpenEye OEToolkits 2.0.71-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propan-2-one

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PDB entries

Showing all 1 items

PDB-6v9d:
Co-crystal structure of the fluorogenic Mango-IV homodimer bound to TO1-Biotin

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