Chemical Components in the PDB

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T3 : Summary

Code

T3

One-letter code

X

Molecule name

3,5,3'TRIIODOTHYRONINE

Synonyms

T3
THYROID HORMONE
LIOTHYRONINE

Systematic names

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

Formula

C15 H12 I3 N O4

Formal charge

0

Molecular weight

650.973 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc2cc(I)c(Oc1cc(I)c(O)cc1)c(I)c2
SMILES CACTVS 3.341 N[CH](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)O)N)I)I)O
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O

IUPAC InChI

InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1

IUPAC InChI key

AUYYCJSJGJYCDS-LBPRGKRZSA-N
T3

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned