Chemical Components in the PDB

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DQX : Summary

Code

DQX

One-letter code

X

Molecule name

8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 4-[[2,6-difluoro-4-[3-(1-piperidin-4-ylpyrazol-4-yl)quinoxalin-5-yl]phenyl]methyl]morpholine

Formula

C27 H28 F2 N6 O

Formal charge

0

Molecular weight

490.548 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c5cnn(c5)C6CCNCC6
SMILES OpenEye OEToolkits 1.7.0 c1cc(c2c(c1)ncc(n2)c3cnn(c3)C4CCNCC4)c5cc(c(c(c5)F)CN6CCOCC6)F
Canonical SMILES CACTVS 3.352 Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c5cnn(c5)C6CCNCC6
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c2c(c1)ncc(n2)c3cnn(c3)C4CCNCC4)c5cc(c(c(c5)F)CN6CCOCC6)F

IUPAC InChI

InChI=1S/C27H28F2N6O/c28-23-12-18(13-24(29)22(23)17-34-8-10-36-11-9-34)21-2-1-3-25-27(21)33-26(15-31-25)19-14-32-35(16-19)20-4-6-30-7-5-20/h1-3,12-16,20,30H,4-11,17H2

IUPAC InChI key

IBPVXAOOVUAOKJ-UHFFFAOYSA-N
DQX

wwPDB Information

Atom count

64 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned