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- ChemComp-AF5: (7aR,8R)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8,9,10-hexa... -

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Basic information

EntryDatabase: PDB chemical components / ID: AF5
NameName: (7aR,8R)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8,9,10-hexahydro-1H-pyrrolo[1',2':1,7]azepino[2,3-h]quinoline-2-carboxylic acid

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Chemical information

Composition
Formula: C20H20FN3O3 / Number of atoms: 47 / Formula weight: 369.39 / Formal charge: 0
Others

4kpe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AF5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KPE
History
Create componentJun 12, 2013
Other modificationOct 21, 2013
Initial releaseNov 26, 2014
External linksUniChem / ChemSpider / ChEMBL / 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

ACDLabs 12.01O=C(O)C3=CN(c2c1C=CCC4N(c1c(F)cc2C3=O)CCC4N)C5CC5
CACTVS 3.385N[CH]1CCN2[CH]1CC=Cc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O
OpenEye OEToolkits 1.7.6c1c2c(c3c(c1F)N4CCC(C4CC=C3)N)N(C=C(C2=O)C(=O)O)C5CC5

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SMILES CANONICAL

CACTVS 3.385N[C@@H]1CCN2[C@@H]1CC=Cc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O
OpenEye OEToolkits 1.7.6c1c2c(c3c(c1F)N4CC[C@H]([C@H]4CC=C3)N)N(C=C(C2=O)C(=O)O)C5CC5

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InChI

InChI 1.03InChI=1S/C20H20FN3O3/c21-14-8-12-17(24(10-4-5-10)9-13(19(12)25)20(26)27)11-2-1-3-16-15(22)6-7-23(16)18(11)14/h1-2,8-10,15-16H,3-7,22H2,(H,26,27)/t15-,16-/m1/s1

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InChIKey

InChI 1.03KZNQXATUOHSRHR-HZPDHXFCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7aR,8R)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8,9,10-hexahydro-1H-pyrrolo[1',2':1,7]azepino[2,3-h]quinoline-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4kpe:
Novel fluoroquinolones in complex with topoisomerase IV from S. pneumoniae and E-site G-gate

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