Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VK3 : Summary

Code

VK3

One-letter code

X

Molecule name

MENADIONE

Synonyms

VITAMIN K3
2-METHYL-1,4-NAPHTHALENEDIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-methylnaphthalene-1,4-dione
OpenEye OEToolkits 1.5.0 2-methylnaphthalene-1,4-dione

Formula

C11 H8 O2

Formal charge

0

Molecular weight

172.18 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c(cccc1)C(=O)C(=C2)C
SMILES CACTVS 3.341 CC1=CC(=O)c2ccccc2C1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=CC(=O)c2ccccc2C1=O
Canonical SMILES CACTVS 3.341 CC1=CC(=O)c2ccccc2C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CC(=O)c2ccccc2C1=O

IUPAC InChI

InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3

IUPAC InChI key

MJVAVZPDRWSRRC-UHFFFAOYSA-N
VK3

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned