Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

DQO : Summary

Code

DQO

One-letter code

X

Molecule name

1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERAZIN-1-YL-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2(1H)-one
OpenEye OEToolkits 1.5.0 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one

Formula

C24 H20 Cl2 F2 N4 O

Formal charge

0

Molecular weight

489.345 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(c(F)c1)c2cc(cc3c2CNC(=O)N3c4c(Cl)cccc4Cl)N5CCNCC5
SMILES CACTVS 3.341 Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)N5CCNCC5
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)Cl)N2c3cc(cc(c3CNC2=O)c4ccc(cc4F)F)N5CCNCC5)Cl
Canonical SMILES CACTVS 3.341 Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)N5CCNCC5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)Cl)N2c3cc(cc(c3CNC2=O)c4ccc(cc4F)F)N5CCNCC5)Cl

IUPAC InChI

InChI=1S/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)

IUPAC InChI key

YAWZIQKDHQIHOS-UHFFFAOYSA-N
DQO

wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-07-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned