Chemical Components in the PDB

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PKQ : Summary

Code

PKQ

One-letter code

X

Molecule name

[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone

Formula

C17 H12 Br2 O4

Formal charge

0

Molecular weight

440.083 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1oc2cc(O)ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c2ccc(cc2o1)O)C(=O)c3cc(c(c(c3)Br)O)Br
Canonical SMILES CACTVS 3.385 CCc1oc2cc(O)ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c2ccc(cc2o1)O)C(=O)c3cc(c(c(c3)Br)O)Br

IUPAC InChI

InChI=1S/C17H12Br2O4/c1-2-13-15(10-4-3-9(20)7-14(10)23-13)16(21)8-5-11(18)17(22)12(19)6-8/h3-7,20,22H,2H2,1H3

IUPAC InChI key

FEXBXMFVRKZOOZ-UHFFFAOYSA-N
PKQ

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-06

Last modified at

2023-06-23

Status

Released

Obsoleted

Not Assigned