Chemical Components in the PDB

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YYI : Summary

Code

YYI

One-letter code

X

Molecule name

5-(difluoromethoxy)pyridin-2(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(difluoromethoxy)pyridin-2(3H)-one
OpenEye OEToolkits 2.0.7 5-[bis(fluoranyl)methoxy]-3~{H}-pyridin-2-one

Formula

C6 H5 F2 N O2

Formal charge

0

Molecular weight

161.106 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1CC=C(OC(F)F)C=N1
SMILES CACTVS 3.385 FC(F)OC1=CCC(=O)N=C1
SMILES OpenEye OEToolkits 2.0.7 C1C=C(C=NC1=O)OC(F)F
Canonical SMILES CACTVS 3.385 FC(F)OC1=CCC(=O)N=C1
Canonical SMILES OpenEye OEToolkits 2.0.7 C1C=C(C=NC1=O)OC(F)F

IUPAC InChI

InChI=1S/C6H5F2NO2/c7-6(8)11-4-1-2-5(10)9-3-4/h1,3,6H,2H2

IUPAC InChI key

GHNMFZNIJUOKAG-UHFFFAOYSA-N
YYI

wwPDB Information

Atom count

16 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-22

Last modified at

2023-07-07

Status

Released

Obsoleted

Not Assigned