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- ChemComp-TE9: delafloxacin -

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Basic information

EntryDatabase: PDB chemical components / ID: TE9
NameName: delafloxacin
Synonyms: 1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid
Commentantibiotic*YM

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Chemical information

Composition
Formula: C18H12ClF3N4O4 / Number of atoms: 42 / Formula weight: 440.76 / Formal charge: 0
Others

8c41

Type: non-polymer / PDB classification: HETAIN / Three letter code: TE9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C41
History
Create componentJan 5, 2023
Modify synonymsFeb 6, 2023
Initial releaseJan 10, 2024
External linksUniChem / ChemSpider / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385Nc1nc(N2C=C(C(O)=O)C(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c23)c(F)cc1F
OpenEye OEToolkits 2.0.7c1c2c(c(c(c1F)N3CC(C3)O)Cl)N(C=C(C2=O)C(=O)O)c4c(cc(c(n4)N)F)F

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SMILES CANONICAL

CACTVS 3.385Nc1nc(N2C=C(C(O)=O)C(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c23)c(F)cc1F
OpenEye OEToolkits 2.0.7c1c2c(c(c(c1F)N3CC(C3)O)Cl)N(C=C(C2=O)C(=O)O)c4c(cc(c(n4)N)F)F

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InChI

InChI 1.06InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)

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InChIKey

InChI 1.06DYDCPNMLZGFQTM-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-8c41:
High resolution structure of the Streptococcus pneumoniae topoisomerase IV-DNA complex with the novel fluoroquinolone Delafloxacin

PDB-8qmb:
Nucleant-assisted 2.0 A resolution structure of the Streptococcus pneumoniae topoisomerase IV-V18mer DNA complex with the novel fluoroquinolone Delafloxacin

PDB-8qmc:
High resolution structure of the Streptococcus pneumoniae topoisomerase IV-complex with the V-site 18mer dsDNA and novel fluoroquinolone Delafloxacin

PDB-9gef:
Experimental localization of metal-binding sites reveals the role of metal ions in the delafloxacin-stabilized Streptococcus pneumoniae topoisomerase IV DNA cleavage complex

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