Chemical Components in the PDB

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4AF : Summary

Code

4AF

One-letter code

F

Molecule name

4-ACETYL-L-PHENYLALANINE

Synonyms

P-ACETYLPHENYLALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-acetyl-L-phenylalanine
OpenEye OEToolkits 1.6.1 (2S)-2-azanyl-3-(4-ethanoylphenyl)propanoic acid

Formula

C11 H13 N O3

Formal charge

0

Molecular weight

207.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc1ccc(cc1)C(=O)C
SMILES CACTVS 3.352 CC(=O)c1ccc(C[CH](N)C(O)=O)cc1
SMILES OpenEye OEToolkits 1.6.1 CC(=O)c1ccc(cc1)CC(C(=O)O)N
Canonical SMILES CACTVS 3.352 CC(=O)c1ccc(C[C@H](N)C(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(=O)c1ccc(cc1)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C11H13NO3/c1-7(13)9-4-2-8(3-5-9)6-10(12)11(14)15/h2-5,10H,6,12H2,1H3,(H,14,15)/t10-/m0/s1

IUPAC InChI key

ZXSBHXZKWRIEIA-JTQLQIEISA-N
4AF

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

PHE

Defined at

2005-05-04

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned