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- ChemComp-QSA: ~{N}-methyl-2-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QSA
NameName: ~{N}-methyl-2-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-yl]ethanamide

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Chemical information

Composition
Formula: C21H20N3OS / Number of atoms: 46 / Formula weight: 362.468 / Formal charge: 1
Others

6v9b

Type: non-polymer / PDB classification: HETAIN / Three letter code: QSA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V9B
History
Create componentDec 16, 2019
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\1=CN(C)c4ccccc4C/1=C\c2[n+](CC(NC)=O)c3c(s2)cccc3
CACTVS 3.385CNC(=O)C[n+]1c(sc2ccccc12)C=C3C=CN(C)c4ccccc34
OpenEye OEToolkits 2.0.7CNC(=O)C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cccc4)C

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SMILES CANONICAL

CACTVS 3.385CNC(=O)C[n+]1c(sc2ccccc12)\C=C3/C=CN(C)c4ccccc34
OpenEye OEToolkits 2.0.7CNC(=O)C[n+]1c2ccccc2sc1/C=C/3\C=CN(c4c3cccc4)C

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InChI

InChI 1.03InChI=1S/C21H19N3OS/c1-22-20(25)14-24-18-9-5-6-10-19(18)26-21(24)13-15-11-12-23(2)17-8-4-3-7-16(15)17/h3-13H,14H2,1-2H3/p+1

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InChIKey

InChI 1.03TZTFXKRTFIOKBN-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.013-[2-(methylamino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium
OpenEye OEToolkits 2.0.7~{N}-methyl-2-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-6v9b:
Co-crystal structure of the fluorogenic Mango-IV homodimer bound to TO1-Biotin

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