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- ChemComp-FKR: 4-[[6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FKR
NameName: 4-[[6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid

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Chemical information

Composition
Formula: C18H14FN3O4 / Number of atoms: 40 / Formula weight: 355.32 / Formal charge: 0
Others

7c7n

Type: non-polymer / PDB classification: HETAIN / Three letter code: FKR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7C7N
History
Create componentMay 29, 2020
Initial releaseOct 14, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 3.385CNc1cc(F)cc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12
OpenEye OEToolkits 2.0.7CNc1cc(cc2c1NC(=O)C(=C2)C(=O)Nc3ccc(cc3)C(=O)O)F

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SMILES CANONICAL

CACTVS 3.385CNc1cc(F)cc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12
OpenEye OEToolkits 2.0.7CNc1cc(cc2c1NC(=O)C(=C2)C(=O)Nc3ccc(cc3)C(=O)O)F

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InChI

InChI 1.03InChI=1S/C18H14FN3O4/c1-20-14-8-11(19)6-10-7-13(17(24)22-15(10)14)16(23)21-12-4-2-9(3-5-12)18(25)26/h2-8,20H,1H3,(H,21,23)(H,22,24)(H,25,26)

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InChIKey

InChI 1.03DFAPUBLMKMWKJW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7c7n:
Crystal structure of E.coli DNA gyrase B in complex with 6-fluoro-8-(methylamino)-2-oxo-1,2-dihydroquinoline derivative

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