Chemical Components in the PDB

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4HY : Summary

Code

4HY

One-letter code

X

Molecule name

[4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 [4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid
OpenEye OEToolkits 1.5.0 2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]ethanoic acid

Formula

C14 H9 I3 O4

Formal charge

0

Molecular weight

621.932 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Ic2cc(Oc1c(I)cc(cc1I)CC(=O)O)ccc2O
SMILES CACTVS 3.341 OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O
Canonical SMILES CACTVS 3.341 OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O

IUPAC InChI

InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)

IUPAC InChI key

UOWZUVNAGUAEQC-UHFFFAOYSA-N
4HY

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-01-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned