Chemical Components in the PDB

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DBY : Summary

Code

DBY

One-letter code

Y

Molecule name

3,5 DIBROMOTYROSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3,5-dibromo-L-tyrosine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(3,5-dibromo-4-hydroxy-phenyl)propanoic acid

Formula

C9 H9 Br2 N O3

Formal charge

0

Molecular weight

338.981 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1cc(cc(Br)c1O)CC(C(=O)O)N
SMILES CACTVS 3.341 N[CH](Cc1cc(Br)c(O)c(Br)c1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1Br)O)Br)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1Br)O)Br)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

IUPAC InChI key

COESHZUDRKCEPA-ZETCQYMHSA-N
DBY

wwPDB Information

Atom count

24 (15 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

2023-11-03

Status

Released

Obsoleted

Not Assigned