Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

IOQ : Summary

Code

IOQ

One-letter code

X

Molecule name

2',7'-bis(chloranyl)-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2',7'-bis(chloranyl)-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

Formula

C20 H10 Cl2 O5

Formal charge

0

Molecular weight

401.196 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1cc2Oc3cc(O)c(Cl)cc3[C]4(OC(=O)c5ccccc45)c2cc1Cl
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)OC23c4cc(c(cc4Oc5c3cc(c(c5)O)Cl)O)Cl
Canonical SMILES CACTVS 3.385 Oc1cc2Oc3cc(O)c(Cl)cc3[C@@]4(OC(=O)c5ccccc45)c2cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)OC23c4cc(c(cc4Oc5c3cc(c(c5)O)Cl)O)Cl

IUPAC InChI

InChI=1S/C20H10Cl2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H

IUPAC InChI key

VFNKZQNIXUFLBC-UHFFFAOYSA-N
IOQ

wwPDB Information

Atom count

37 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-02

Last modified at

2023-09-08

Status

Released

Obsoleted

Not Assigned