Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9QK : Summary

Code

9QK

One-letter code

X

Molecule name

2-(3-fluorophenyl)quinoline-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(3-fluorophenyl)quinoline-4-carboxylic acid

Formula

C16 H10 F N O2

Formal charge

0

Molecular weight

267.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cc(nc2ccccc12)c3cccc(F)c3
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c(cc(n2)c3cccc(c3)F)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(nc2ccccc12)c3cccc(F)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c(cc(n2)c3cccc(c3)F)C(=O)O

IUPAC InChI

InChI=1S/C16H10FNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,(H,19,20)

IUPAC InChI key

PCKQJQMHOYYDMQ-UHFFFAOYSA-N
9QK

wwPDB Information

Atom count

30 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-28

Last modified at

2017-08-04

Status

Released

Obsoleted

Not Assigned