Chemical Components in the PDB

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4C8 : Summary

Code

4C8

One-letter code

X

Molecule name

2,4-dibromophenyl 2,4,6-tribromophenyl ether

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4-dibromophenyl 2,4,6-tribromophenyl ether
OpenEye OEToolkits 1.9.2 2-[2,4-bis(bromanyl)phenoxy]-1,3,5-tris(bromanyl)benzene

Formula

C12 H5 Br5 O

Formal charge

0

Molecular weight

564.687 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene
SMILES CACTVS 3.385 Brc1ccc(Oc2c(Br)cc(Br)cc2Br)c(Br)c1
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1Br)Br)Oc2c(cc(cc2Br)Br)Br
Canonical SMILES CACTVS 3.385 Brc1ccc(Oc2c(Br)cc(Br)cc2Br)c(Br)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1Br)Br)Oc2c(cc(cc2Br)Br)Br

IUPAC InChI

InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H

IUPAC InChI key

NSKIRYMHNFTRLR-UHFFFAOYSA-N
4C8

wwPDB Information

Atom count

23 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-26

Last modified at

2016-04-22

Status

Released

Obsoleted

Not Assigned