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- ChemComp-1UV: (3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5,6,10,13-he... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1UV
NameName: (3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5,6,10,13-hexahydro-1H,3H-pyrrolo[2',1':3,4][1,4]oxazepino[5,6-h]quinoline-11-carboxylic acid

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Chemical information

Composition
Formula: C19H20FN3O4 / Number of atoms: 47 / Formula weight: 373.378 / Formal charge: 0
Others

4kpf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1UV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KPF
History
Create componentJun 12, 2013
Initial releaseNov 26, 2014
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 12.01O=C(O)C4=CN(c3c2c(N1CCC(N)C1COC2)c(F)cc3C4=O)C5CC5
CACTVS 3.370N[CH]1CCN2[CH]1COCc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O
OpenEye OEToolkits 1.7.6c1c2c(c3c(c1F)N4CCC(C4COC3)N)N(C=C(C2=O)C(=O)O)C5CC5

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SMILES CANONICAL

CACTVS 3.370N[C@@H]1CCN2[C@@H]1COCc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O
OpenEye OEToolkits 1.7.6c1c2c(c3c(c1F)N4CC[C@H]([C@H]4COC3)N)N(C=C(C2=O)C(=O)O)C5CC5

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InChI

InChI 1.03InChI=1S/C19H20FN3O4/c20-13-5-10-16(23(9-1-2-9)6-11(18(10)24)19(25)26)12-7-27-8-15-14(21)3-4-22(15)17(12)13/h5-6,9,14-15H,1-4,7-8,21H2,(H,25,26)/t14-,15-/m1/s1

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InChIKey

InChI 1.03DXDXKLSOWWPCNV-HUUCEWRRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5,6,10,13-hexahydro-1H,3H-pyrrolo[2',1':3,4][1,4]oxazepino[5,6-h]quinoline-11-carboxylic acid

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PDB entries

Showing all 1 items

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

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