Chemical Components in the PDB

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9W8 : Summary

Code

9W8

One-letter code

X

Molecule name

2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one

Formula

C16 H20 N4 O

Formal charge

0

Molecular weight

284.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=CC(=O)C(=C(C)N1)C2CCN(CC2)c3ncccn3
SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)C(=C(N1)C)C2CCN(CC2)c3ncccn3
Canonical SMILES CACTVS 3.385 CC1=CC(=O)C(=C(C)N1)C2CCN(CC2)c3ncccn3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)C(=C(N1)C)C2CCN(CC2)c3ncccn3

IUPAC InChI

InChI=1S/C16H20N4O/c1-11-10-14(21)15(12(2)19-11)13-4-8-20(9-5-13)16-17-6-3-7-18-16/h3,6-7,10,13H,4-5,8-9H2,1-2H3,(H,19,21)

IUPAC InChI key

XTTKCROQZXMTBG-UHFFFAOYSA-N
9W8

wwPDB Information

Atom count

41 (21 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