Chemical Components in the PDB

pdbe.org/chem
spacer

IYR : Summary

Code

IYR

One-letter code

Y

Molecule name

3-IODO-TYROSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-iodo-L-tyrosine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propanoic acid

Formula

C9 H10 I N O3

Formal charge

0

Molecular weight

307.085 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Ic1cc(ccc1O)CC(C(=O)O)N
SMILES CACTVS 3.341 N[CH](Cc1ccc(O)c(I)c1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1CC(C(=O)O)N)I)O
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C[C@@H](C(=O)O)N)I)O

IUPAC InChI

InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1

IUPAC InChI key

UQTZMGFTRHFAAM-ZETCQYMHSA-N
IYR

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

TYR

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned