Chemical Components in the PDB

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1ER : Summary

Code

1ER

One-letter code

X

Molecule name

3-(3-tert-butylphenyl)pyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(3-tert-butylphenyl)pyridin-2(1H)-one
OpenEye OEToolkits 1.7.6 3-(3-tert-butylphenyl)-1H-pyridin-2-one

Formula

C15 H17 N O

Formal charge

0

Molecular weight

227.302 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C(c1cc(ccc1)C(C)(C)C)=CC=CN2
SMILES CACTVS 3.370 CC(C)(C)c1cccc(c1)C2=CC=CNC2=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cccc(c1)C2=CC=CNC2=O
Canonical SMILES CACTVS 3.370 CC(C)(C)c1cccc(c1)C2=CC=CNC2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cccc(c1)C2=CC=CNC2=O

IUPAC InChI

InChI=1S/C15H17NO/c1-15(2,3)12-7-4-6-11(10-12)13-8-5-9-16-14(13)17/h4-10H,1-3H3,(H,16,17)

IUPAC InChI key

OCDNGTPNEHVSMA-UHFFFAOYSA-N
1ER

wwPDB Information

Atom count

34 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-07

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned