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PF8 : Summary

Code

PF8

One-letter code

X

Molecule name

2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline
OpenEye OEToolkits 1.5.0 2-[[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl]quinoline

Formula

C24 H18 N4 O

Formal charge

0

Molecular weight

378.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n5ccc(c1c(nnc1)c4ccc(OCc2nc3c(cc2)cccc3)cc4)cc5
SMILES CACTVS 3.341 C(Oc1ccc(cc1)c2n[nH]cc2c3ccncc3)c4ccc5ccccc5n4
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)c5ccncc5
Canonical SMILES CACTVS 3.341 C(Oc1ccc(cc1)c2n[nH]cc2c3ccncc3)c4ccc5ccccc5n4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)c5ccncc5

IUPAC InChI

InChI=1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)

IUPAC InChI key

VRWJZGHUCOFGPZ-UHFFFAOYSA-N
PF8

wwPDB Information

Atom count

47 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned