Chemical Components in the PDB

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NBO : Summary

Code

NBO

One-letter code

X

Molecule name

nabumetone

Synonyms

4-(6-methoxynaphthalen-2-yl)butan-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(6-methoxynaphthalen-2-yl)butan-2-one
OpenEye OEToolkits 1.7.2 4-(6-methoxynaphthalen-2-yl)butan-2-one

Formula

C15 H16 O2

Formal charge

0

Molecular weight

228.286 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C)CCc1ccc2c(c1)ccc(OC)c2
SMILES CACTVS 3.370 COc1ccc2cc(CCC(C)=O)ccc2c1
SMILES OpenEye OEToolkits 1.7.2 CC(=O)CCc1ccc2cc(ccc2c1)OC
Canonical SMILES CACTVS 3.370 COc1ccc2cc(CCC(C)=O)ccc2c1
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(=O)CCc1ccc2cc(ccc2c1)OC

IUPAC InChI

InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3

IUPAC InChI key

BLXXJMDCKKHMKV-UHFFFAOYSA-N
NBO

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned