Chemical Components in the PDB

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PFD : Summary

Code

PFD

One-letter code

X

Molecule name

5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]pyrimidine-2,4,6(1H,3H,5H)-trione
OpenEye OEToolkits 1.5.0 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione

Formula

C20 H19 F N2 O6

Formal charge

0

Molecular weight

402.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3NC(=O)NC(=O)C3(Oc2ccc(Oc1ccc(F)cc1)cc2)CCOCC
SMILES CACTVS 3.341 CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 CCOCCC1(C(=O)NC(=O)NC1=O)Oc2ccc(cc2)Oc3ccc(cc3)F
Canonical SMILES CACTVS 3.341 CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOCCC1(C(=O)NC(=O)NC1=O)Oc2ccc(cc2)Oc3ccc(cc3)F

IUPAC InChI

InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)

IUPAC InChI key

XRSYNYGEEYTXJV-UHFFFAOYSA-N
PFD

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-02-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned