Chemical Components in the PDB

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X48 : Summary

Code

X48

One-letter code

X

Molecule name

3-hydroxy-6-phenylpyridin-2(5H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-hydroxy-6-phenylpyridin-2(5H)-one
OpenEye OEToolkits 1.7.6 5-oxidanyl-2-phenyl-3H-pyridin-6-one

Formula

C11 H9 N O2

Formal charge

0

Molecular weight

187.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N=C(c1ccccc1)CC=C2O
SMILES CACTVS 3.385 OC1=CCC(=NC1=O)c2ccccc2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C2=NC(=O)C(=CC2)O
Canonical SMILES CACTVS 3.385 OC1=CCC(=NC1=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C2=NC(=O)C(=CC2)O

IUPAC InChI

InChI=1S/C11H9NO2/c13-10-7-6-9(12-11(10)14)8-4-2-1-3-5-8/h1-5,7,13H,6H2

IUPAC InChI key

OERUTQQJGIUXIC-UHFFFAOYSA-N
X48

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-12

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned