Chemical Components in the PDB

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DYY : Summary

Code

DYY

One-letter code

X

Molecule name

1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
OpenEye OEToolkits 1.5.0 1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-7-ylsulfonyl)piperazine

Formula

C18 H18 F2 N2 O6 S2

Formal charge

0

Molecular weight

460.472 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1cccc(F)c1S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3
SMILES CACTVS 3.341 Fc1cccc(F)c1[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)F)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc4c(c3)OCCO4)F
Canonical SMILES CACTVS 3.341 Fc1cccc(F)c1[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)F)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc4c(c3)OCCO4)F

IUPAC InChI

InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-8-6-21(7-9-22)29(23,24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2

IUPAC InChI key

SHWNKRPMUBFWKE-UHFFFAOYSA-N
DYY

wwPDB Information

Atom count

48 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned