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- ChemComp-E0F: ~{N}-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-oxidanylidene-... -

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Basic information

EntryDatabase: PDB chemical components / ID: E0F
NameName: ~{N}-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-oxidanylidene-1~{H}-quinoline-3-carboxamide
Synonyms: N-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide

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Chemical information

Composition
Formula: C24H27N3O2 / Number of atoms: 56 / Formula weight: 389.49 / Formal charge: 0
Others

6kzv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E0F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KZV
History
Create componentSep 27, 2019
Modify synonymsOct 7, 2019
Initial releaseMay 6, 2020
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385CN(Cc1ccccc1NC(=O)C2=Cc3ccccc3NC2=O)C4CCCCC4
OpenEye OEToolkits 2.0.7CN(Cc1ccccc1NC(=O)C2=Cc3ccccc3NC2=O)C4CCCCC4

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SMILES CANONICAL

CACTVS 3.385CN(Cc1ccccc1NC(=O)C2=Cc3ccccc3NC2=O)C4CCCCC4
OpenEye OEToolkits 2.0.7CN(Cc1ccccc1NC(=O)C2=Cc3ccccc3NC2=O)C4CCCCC4

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InChI

InChI 1.03InChI=1S/C24H27N3O2/c1-27(19-11-3-2-4-12-19)16-18-10-6-8-14-22(18)26-24(29)20-15-17-9-5-7-13-21(17)25-23(20)28/h5-10,13-15,19H,2-4,11-12,16H2,1H3,(H,25,28)(H,26,29)

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InChIKey

InChI 1.03HXOAPOMHVOADBB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6kzv:
Crystal structure of E.coli DNA gyrase B in complex with 2-oxo-1,2-dihydroquinoline derivative

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