Chemical Components in the PDB

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GWB : Summary

Code

GWB

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(cyclopropylethynyl)oxy]-6-fluoro-3-(1-methylethyl)quinolin-2(1H)-one
OpenEye OEToolkits 1.5.0 4-(2-cyclopropylethynoxy)-6-fluoro-3-propan-2-yl-1H-quinolin-2-one

Formula

C17 H16 F N O2

Formal charge

0

Molecular weight

285.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc3ccc2c(C(OC#CC1CC1)=C(C(=O)N2)C(C)C)c3
SMILES CACTVS 3.341 CC(C)C1=C(OC#CC2CC2)c3cc(F)ccc3NC1=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)C1=C(c2cc(ccc2NC1=O)F)OC#CC3CC3
Canonical SMILES CACTVS 3.341 CC(C)C1=C(OC#CC2CC2)c3cc(F)ccc3NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C1=C(c2cc(ccc2NC1=O)F)OC#CC3CC3

IUPAC InChI

InChI=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)

IUPAC InChI key

YVJFHKQYMKKIHK-UHFFFAOYSA-N
GWB

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned