Chemical Components in the PDB

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T44 : Summary

Code

T44

One-letter code

X

Molecule name

3,5,3',5'-TETRAIODO-L-THYRONINE

Systematic names

ProgramVersionName
ACDLabs 10.04 O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid

Formula

C15 H11 I4 N O4

Formal charge

0

Molecular weight

776.87 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2
SMILES CACTVS 3.341 N[CH](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1

IUPAC InChI key

XUIIKFGFIJCVMT-LBPRGKRZSA-N
T44

wwPDB Information

Atom count

35 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned