Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

238 : Summary

Code

238

One-letter code

X

Molecule name

6-CHLORO-2-(2'-FLUOROBIPHENYL-4-YL)-3-METHYLQUINOLINE-4-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 6-chloro-2-(2'-fluorobiphenyl-4-yl)-3-methylquinoline-4-carboxylic acid
OpenEye OEToolkits 1.5.0 6-chloro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-quinoline-4-carboxylic acid

Formula

C23 H15 Cl F N O2

Formal charge

0

Molecular weight

391.822 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccccc1c4ccc(c2nc3ccc(Cl)cc3c(c2C)C(=O)O)cc4
SMILES CACTVS 3.341 Cc1c(nc2ccc(Cl)cc2c1C(O)=O)c3ccc(cc3)c4ccccc4F
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4F)Cl)C(=O)O
Canonical SMILES CACTVS 3.341 Cc1c(nc2ccc(Cl)cc2c1C(O)=O)c3ccc(cc3)c4ccccc4F
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4F)Cl)C(=O)O

IUPAC InChI

InChI=1S/C23H15ClFNO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)

IUPAC InChI key

JMFHBQIOFLEORU-UHFFFAOYSA-N
238

wwPDB Information

Atom count

43 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-05-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned