Chemical Components in the PDB

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0VJ : Summary

Code

0VJ

One-letter code

X

Molecule name

2-hydroxy-3-(4-methoxybenzyl)naphthalene-1,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 2-hydroxy-3-(4-methoxybenzyl)naphthalene-1,4-dione
OpenEye OEToolkits 1.7.6 2-[(4-methoxyphenyl)methyl]-3-oxidanyl-naphthalene-1,4-dione

Formula

C18 H14 O4

Formal charge

0

Molecular weight

294.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1c(cccc1)C(=O)C(O)=C2Cc3ccc(OC)cc3
SMILES CACTVS 3.370 COc1ccc(CC2=C(O)C(=O)c3ccccc3C2=O)cc1
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1)CC2=C(C(=O)c3ccccc3C2=O)O
Canonical SMILES CACTVS 3.370 COc1ccc(CC2=C(O)C(=O)c3ccccc3C2=O)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1)CC2=C(C(=O)c3ccccc3C2=O)O

IUPAC InChI

InChI=1S/C18H14O4/c1-22-12-8-6-11(7-9-12)10-15-16(19)13-4-2-3-5-14(13)17(20)18(15)21/h2-9,21H,10H2,1H3

IUPAC InChI key

DKOJAMITDVVFPR-UHFFFAOYSA-N
0VJ

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-12

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned