Chemical Components in the PDB

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8QK : Summary

Code

8QK

One-letter code

X

Molecule name

1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminomethyl]dibenzofuran-2,7-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminomethyl]dibenzofuran-2,7-diol

Formula

C20 H13 Cl2 N O4

Formal charge

0

Molecular weight

402.228 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)N=Cc2c(O)ccc3c2oc4cc(Cl)c(O)c(Cl)c34
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)N=Cc2c(ccc3c2oc4c3c(c(c(c4)Cl)O)Cl)O
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)N=Cc2c(O)ccc3c2oc4cc(Cl)c(O)c(Cl)c34
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)/N=C/c2c(ccc3c2oc4c3c(c(c(c4)Cl)O)Cl)O

IUPAC InChI

InChI=1S/C20H13Cl2NO4/c1-26-11-4-2-10(3-5-11)23-9-13-15(24)7-6-12-17-16(27-20(12)13)8-14(21)19(25)18(17)22/h2-9,24-25H,1H3/b23-9+

IUPAC InChI key

UWXKHLVNEQUSFY-NUGSKGIGSA-N
8QK

wwPDB Information

Atom count

40 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-25

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned