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- ChemComp-LFX: (3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihy... -

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Basic information

EntryDatabase: PDB chemical components / ID: LFX
NameName: (3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
Synonyms: Levofloxacin

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Chemical information

Composition
Formula: C18H20FN3O4 / Number of atoms: 46 / Formula weight: 361.368 / Formal charge: 0
Others

3k9f

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: LFX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K9F
History
Create componentOct 20, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 11.02O=C(O)C=1C(=O)c4c2N(C=1)C(COc2c(N3CCN(C)CC3)c(F)c4)C
CACTVS 3.352C[CH]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O
OpenEye OEToolkits 1.7.0CC1COc2c3c(cc(c2N4CCN(CC4)C)F)C(=O)C(=CN31)C(=O)O

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SMILES CANONICAL

CACTVS 3.352C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O
OpenEye OEToolkits 1.7.0C[C@H]1COc2c3c(cc(c2N4CCN(CC4)C)F)C(=O)C(=CN31)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1

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InChIKey

InChI 1.03GSDSWSVVBLHKDQ-JTQLQIEISA-N

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