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9JW : Summary

Code

9JW

One-letter code

X

Molecule name

2-fluoranyl-3-[6-[1-(4-fluoranyl-3-oxidanyl-phenyl)ethenyl]pyridin-2-yl]phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-fluoranyl-3-[6-[1-(4-fluoranyl-3-oxidanyl-phenyl)ethenyl]pyridin-2-yl]phenol

Formula

C19 H13 F2 N O2

Formal charge

0

Molecular weight

325.309 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1cc(ccc1F)C(=C)c2cccc(n2)c3cccc(O)c3F
SMILES OpenEye OEToolkits 2.0.6 C=C(c1ccc(c(c1)O)F)c2cccc(n2)c3cccc(c3F)O
Canonical SMILES CACTVS 3.385 Oc1cc(ccc1F)C(=C)c2cccc(n2)c3cccc(O)c3F
Canonical SMILES OpenEye OEToolkits 2.0.6 C=C(c1ccc(c(c1)O)F)c2cccc(n2)c3cccc(c3F)O

IUPAC InChI

InChI=1S/C19H13F2NO2/c1-11(12-8-9-14(20)18(24)10-12)15-5-3-6-16(22-15)13-4-2-7-17(23)19(13)21/h2-10,23-24H,1H2

IUPAC InChI key

LSHVGZUGKOCADJ-UHFFFAOYSA-N
9JW

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-26

Last modified at

2018-06-01

Status

Released

Obsoleted

Not Assigned