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- ChemComp-GWB: 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: GWB
NameName: 4-[(cyclopropylethynyl)oxy]-6-fluoro-3-isopropylquinolin-2(1H)-one

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Chemical information

Composition
Formula: C17H16FNO2 / Number of atoms: 37 / Formula weight: 285.313 / Formal charge: 0
Others

1tkx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GWB / Model coordinates PDB-ID: 1TKX
History
Create componentJul 22, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / DrugBank / 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 10.04Fc3ccc2c(C(OC#CC1CC1)=C(C(=O)N2)C(C)C)c3
CACTVS 3.341CC(C)C1=C(OC#CC2CC2)c3cc(F)ccc3NC1=O
OpenEye OEToolkits 1.5.0CC(C)C1=C(c2cc(ccc2NC1=O)F)OC#CC3CC3

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SMILES CANONICAL

CACTVS 3.341CC(C)C1=C(OC#CC2CC2)c3cc(F)ccc3NC1=O
OpenEye OEToolkits 1.5.0CC(C)C1=C(c2cc(ccc2NC1=O)F)OC#CC3CC3

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InChI

InChI 1.03InChI=1S/C17H16FNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20)

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InChIKey

InChI 1.03YVJFHKQYMKKIHK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(cyclopropylethynyl)oxy]-6-fluoro-3-(1-methylethyl)quinolin-2(1H)-one
OpenEye OEToolkits 1.5.04-(2-cyclopropylethynoxy)-6-fluoro-3-propan-2-yl-1H-quinolin-2-one

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PDB entries

Showing all 1 items

PDB-1tkx:
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW490745

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