Chemical Components in the PDB

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BRE : Summary

Code

BRE

One-letter code

X

Molecule name

2-BIPHENYL-4-YL-6-FLUORO-3-METHYL-QUINOLINE-4-CARBOXYLIC ACID

Synonyms

BREQUINAR ANALOG

Systematic names

ProgramVersionName
ACDLabs 10.04 2-biphenyl-4-yl-6-fluoro-3-methylquinoline-4-carboxylic acid
OpenEye OEToolkits 1.5.0 6-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid

Formula

C23 H16 F N O2

Formal charge

0

Molecular weight

357.377 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc2nc(c(c(c2c1)C(=O)O)C)c4ccc(c3ccccc3)cc4
SMILES CACTVS 3.341 Cc1c(nc2ccc(F)cc2c1C(O)=O)c3ccc(cc3)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4)F)C(=O)O
Canonical SMILES CACTVS 3.341 Cc1c(nc2ccc(F)cc2c1C(O)=O)c3ccc(cc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4)F)C(=O)O

IUPAC InChI

InChI=1S/C23H16FNO2/c1-14-21(23(26)27)19-13-18(24)11-12-20(19)25-22(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,26,27)

IUPAC InChI key

WYKKHJQZENLZID-UHFFFAOYSA-N
BRE

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-10-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned