Chemical Components in the PDB

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9QT : Summary

Code

9QT

One-letter code

X

Molecule name

2-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-carboxylic acid

Formula

C16 H9 Cl F N O2

Formal charge

0

Molecular weight

301.7 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cc(nc2ccccc12)c3cc(F)cc(Cl)c3
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c(cc(n2)c3cc(cc(c3)Cl)F)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(nc2ccccc12)c3cc(F)cc(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c(cc(n2)c3cc(cc(c3)Cl)F)C(=O)O

IUPAC InChI

InChI=1S/C16H9ClFNO2/c17-10-5-9(6-11(18)7-10)15-8-13(16(20)21)12-3-1-2-4-14(12)19-15/h1-8H,(H,20,21)

IUPAC InChI key

NIKQCFUMVUWEJP-UHFFFAOYSA-N
9QT

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-29

Last modified at

2017-08-04

Status

Released

Obsoleted

Not Assigned