Chemical Components in the PDB

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JUG : Summary

Code

JUG

One-letter code

X

Molecule name

5-hydroxynaphthalene-1,4-dione

Synonyms

Juglone

Systematic names

ProgramVersionName
ACDLabs 10.04 5-hydroxynaphthalene-1,4-dione
OpenEye OEToolkits 1.5.0 5-hydroxynaphthalene-1,4-dione

Formula

C10 H6 O3

Formal charge

0

Molecular weight

174.153 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c(c(O)ccc1)C(=O)C=C2
SMILES CACTVS 3.341 Oc1cccc2C(=O)C=CC(=O)c12
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c(c1)O)C(=O)C=CC2=O
Canonical SMILES CACTVS 3.341 Oc1cccc2C(=O)C=CC(=O)c12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c(c1)O)C(=O)C=CC2=O

IUPAC InChI

InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H

IUPAC InChI key

KQPYUDDGWXQXHS-UHFFFAOYSA-N
JUG

wwPDB Information

Atom count

19 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-01

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned