Chemical Components in the PDB

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4BF : Summary

Code

4BF

One-letter code

Y

Molecule name

4-BROMO-L-PHENYLALANINE

Synonyms

P-BROMO-L-PHENYLALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-bromo-L-phenylalanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(4-bromophenyl)propanoic acid

Formula

C9 H10 Br N O2

Formal charge

0

Molecular weight

244.085 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1ccc(cc1)CC(C(=O)O)N
SMILES CACTVS 3.341 N[CH](Cc1ccc(Br)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(C(=O)O)N)Br
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1ccc(Br)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C[C@@H](C(=O)O)N)Br

IUPAC InChI

InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

IUPAC InChI key

PEMUHKUIQHFMTH-QMMMGPOBSA-N
4BF

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

L-PEPTIDE LINKING

Type code

HETAIN

Is modified

Yes

Standard parent

TYR

Defined at

2005-08-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned