Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ZZE : Summary

Code

ZZE

One-letter code

X

Molecule name

5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile

Systematic names

ProgramVersionName
ACDLabs 10.04 5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile
OpenEye OEToolkits 1.6.1 5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzene-1,3-dicarbonitrile

Formula

C17 H18 N4 O2

Formal charge

0

Molecular weight

310.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc2cc(Oc1c(nn(c1CC)CCO)CC)cc(C#N)c2
SMILES CACTVS 3.352 CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N
SMILES OpenEye OEToolkits 1.6.1 CCc1c(c(n(n1)CCO)CC)Oc2cc(cc(c2)C#N)C#N
Canonical SMILES CACTVS 3.352 CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N
Canonical SMILES OpenEye OEToolkits 1.6.1 CCc1c(c(n(n1)CCO)CC)Oc2cc(cc(c2)C#N)C#N

IUPAC InChI

InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3

IUPAC InChI key

MCPUZZJBAHRIPO-UHFFFAOYSA-N
ZZE

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned