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- ChemComp-7X9: (12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7X9
NameName: (12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

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Chemical information

Composition
Formula: C14H12FNO3 / Number of atoms: 31 / Formula weight: 261.248 / Formal charge: 0
Others

7pol

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7X9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7POL
History
Create componentSep 9, 2021
Initial releaseSep 14, 2022
External linksUniChem / ChemSpider / ChEBI / ChEMBL / Nikkaji / PubChem / 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 3.385C[CH]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O
OpenEye OEToolkits 2.0.7CC1CCc2cc(cc3c2N1C=C(C3=O)C(=O)O)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@H]1CCc2cc(cc3c2N1C=C(C3=O)C(=O)O)F

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InChI

InChI 1.03InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)/t7-/m1/s1

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InChIKey

InChI 1.03DPSPPJIUMHPXMA-SSDOTTSWSA-N

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PDB entries

Showing all 1 items

PDB-7pol:
Crystal structure of profragilysin-3 (proBFT-3) from Bacteroides fragilis in complex with flumequine

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