Chemical Components in the PDB

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T4A : Summary

Code

T4A

One-letter code

X

Molecule name

3,3',5,5'-TETRAIODOTHYROACETIC ACID

Systematic names

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

Formula

C14 H8 I4 O4

Formal charge

0

Molecular weight

747.829 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Ic2cc(Oc1c(I)cc(cc1I)CC(=O)O)cc(I)c2O
SMILES CACTVS 3.341 OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(=O)O

IUPAC InChI

InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)

IUPAC InChI key

PPJYSSNKSXAVDB-UHFFFAOYSA-N
T4A

wwPDB Information

Atom count

30 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned