Chemical Components in the PDB

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ZXG : Summary

Code

ZXG

One-letter code

X

Molecule name

2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenyl hydrogen sulfate

Systematic names

ProgramVersionName
ACDLabs 12.01 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenyl hydrogen sulfate
OpenEye OEToolkits 1.7.0 [2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxy-phenyl)propan-2-yl]phenyl] hydrogen sulfate

Formula

C15 H12 Br4 O5 S

Formal charge

0

Molecular weight

623.934 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1cc(cc(Br)c1OS(=O)(=O)O)C(c2cc(Br)c(O)c(Br)c2)(C)C
SMILES CACTVS 3.370 CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O[S](O)(=O)=O)c(Br)c2
SMILES OpenEye OEToolkits 1.7.0 CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)OS(=O)(=O)O)Br
Canonical SMILES CACTVS 3.370 CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O[S](O)(=O)=O)c(Br)c2
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)OS(=O)(=O)O)Br

IUPAC InChI

InChI=1S/C15H12Br4O5S/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(12(19)6-8)24-25(21,22)23/h3-6,20H,1-2H3,(H,21,22,23)

IUPAC InChI key

ZFFYEAWOYUGBMP-UHFFFAOYSA-N
ZXG

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned