Chemical Components in the PDB

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F5F : Summary

Code

F5F

One-letter code

X

Molecule name

3-[(1R,2S,4R,6S)-2-ethenyl-4,6-dimethyl-cyclohexyl]-4-oxidanyl-1H-pyridin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[(1~{R},2~{S},4~{R},6~{S})-2-ethenyl-4,6-dimethyl-cyclohexyl]-4-oxidanyl-1~{H}-pyridin-2-one

Formula

C15 H21 N O2

Formal charge

0

Molecular weight

247.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1C[CH](C)[CH]([CH](C1)C=C)C2=C(O)C=CNC2=O
SMILES OpenEye OEToolkits 2.0.7 CC1CC(C(C(C1)C=C)C2=C(C=CNC2=O)O)C
Canonical SMILES CACTVS 3.385 C[C@@H]1C[C@H](C)[C@H]([C@@H](C1)C=C)C2=C(O)C=CNC2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1C[C@@H]([C@H]([C@@H](C1)C=C)C2=C(C=CNC2=O)O)C

IUPAC InChI

InChI=1S/C15H21NO2/c1-4-11-8-9(2)7-10(3)13(11)14-12(17)5-6-16-15(14)18/h4-6,9-11,13H,1,7-8H2,2-3H3,(H2,16,17,18)/t9-,10+,11-,13-/m1/s1

IUPAC InChI key

SWIJWROLKBJDFO-LSCVPOLPSA-N
F5F

wwPDB Information

Atom count

39 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-31

Last modified at

2020-10-09

Status

Released

Obsoleted

Not Assigned