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9WB : Summary

Code

9WB

One-letter code

X

Molecule name

2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one

Formula

C13 H13 N O

Formal charge

0

Molecular weight

199.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=CC(=O)C(=C(C)N1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)C(=C(N1)C)c2ccccc2
Canonical SMILES CACTVS 3.385 CC1=CC(=O)C(=C(C)N1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)C(=C(N1)C)c2ccccc2

IUPAC InChI

InChI=1S/C13H13NO/c1-9-8-12(15)13(10(2)14-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,14,15)

IUPAC InChI key

OGQGCZKEXJDIHR-UHFFFAOYSA-N
9WB

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-19

Last modified at

2018-02-09

Status

Released

Obsoleted

Not Assigned