Chemical Components in the PDB

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3NF : Summary

Code

3NF

One-letter code

Y

Molecule name

N-acetyl-L-tyrosine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-acetyl-L-tyrosine
OpenEye OEToolkits 1.7.0 (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid

Formula

C11 H13 N O4

Formal charge

0

Molecular weight

223.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC(=O)C)Cc1ccc(O)cc1
SMILES CACTVS 3.370 CC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC(=O)NC(Cc1ccc(cc1)O)C(=O)O
Canonical SMILES CACTVS 3.370 CC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O

IUPAC InChI

InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1

IUPAC InChI key

CAHKINHBCWCHCF-JTQLQIEISA-N
3NF

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

TYR

Defined at

2010-06-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned