Chemical Components in the PDB

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333 : Summary

Code

333

One-letter code

X

Molecule name

4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]pyrimidine
OpenEye OEToolkits 1.5.0 4-(1,3-benzodioxol-5-yloxy)-2-(4-imidazol-1-ylphenoxy)pyrimidine

Formula

C20 H14 N4 O4

Formal charge

0

Molecular weight

374.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O4c5ccc(Oc3nc(Oc2ccc(n1ccnc1)cc2)ncc3)cc5OC4
SMILES CACTVS 3.341 C1Oc2ccc(Oc3ccnc(Oc4ccc(cc4)n5ccnc5)n3)cc2O1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1n2ccnc2)Oc3nccc(n3)Oc4ccc5c(c4)OCO5
Canonical SMILES CACTVS 3.341 C1Oc2ccc(Oc3ccnc(Oc4ccc(cc4)n5ccnc5)n3)cc2O1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1n2ccnc2)Oc3nccc(n3)Oc4ccc5c(c4)OCO5

IUPAC InChI

InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2

IUPAC InChI key

XPXGYINSBORUMM-UHFFFAOYSA-N
333

wwPDB Information

Atom count

42 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned