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- ChemComp-G9L: 8-fluoro-2-(3-piperidin-1-ylpropanoyl)-1,3,4,5-tetrahydrobenzo[c]... -

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Basic information

EntryDatabase: PDB chemical components / ID: G9L
NameName: 8-fluoro-2-(3-piperidin-1-ylpropanoyl)-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6(2H)-one

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Chemical information

Composition
Formula: C20H24FN3O2 / Number of atoms: 50 / Formula weight: 357.422 / Formal charge: 0
Others

3ki6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G9L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KI6
History
Create componentNov 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 3.352Fc1ccc2C3=C(CCN(C3)C(=O)CCN4CCCCC4)NC(=O)c2c1
OpenEye OEToolkits 1.7.0c1cc2c(cc1F)C(=O)NC3=C2CN(CC3)C(=O)CCN4CCCCC4

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SMILES CANONICAL

CACTVS 3.352Fc1ccc2C3=C(CCN(C3)C(=O)CCN4CCCCC4)NC(=O)c2c1
OpenEye OEToolkits 1.7.0c1cc2c(cc1F)C(=O)NC3=C2CN(CC3)C(=O)CCN4CCCCC4

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InChI

InChI 1.03InChI=1S/C20H24FN3O2/c21-14-4-5-15-16(12-14)20(26)22-18-6-11-24(13-17(15)18)19(25)7-10-23-8-2-1-3-9-23/h4-5,12H,1-3,6-11,13H2,(H,22,26)

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InChIKey

InChI 1.03CTOQXIXQHAILCA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.18-fluoro-2-(3-piperidin-1-ylpropanoyl)-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one

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PDB entries

Showing all 2 items

PDB-3ki6:
Catalytic fragment of Cholix toxin from Vibrio Cholerae in complex with inhibitor GP-L

PDB-4fxq:
Full-length Certhrax toxin from Bacillus cereus in complex with Inhibitor P6

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