Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

90R : Summary

Code

90R

One-letter code

X

Molecule name

5-hydroxy-2-methylnaphthalene-1,4-dione

Synonyms

plumbagin

Systematic names

ProgramVersionName
ACDLabs 12.01 5-hydroxy-2-methylnaphthalene-1,4-dione
OpenEye OEToolkits 2.0.6 2-methyl-5-oxidanyl-naphthalene-1,4-dione

Formula

C11 H8 O3

Formal charge

0

Molecular weight

188.179 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1c(cccc1O)C(C(C)=C2)=O
SMILES CACTVS 3.385 CC1=CC(=O)c2c(O)cccc2C1=O
SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)c2c(cccc2O)C1=O
Canonical SMILES CACTVS 3.385 CC1=CC(=O)c2c(O)cccc2C1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)c2c(cccc2O)C1=O

IUPAC InChI

InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3

IUPAC InChI key

VCMMXZQDRFWYSE-UHFFFAOYSA-N
90R

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned