Chemical Components in the PDB

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0A1 : Summary

Code

0A1

One-letter code

Y

Molecule name

O-methyl-L-tyrosine

Systematic names

ProgramVersionName
ACDLabs 10.04 O-methyl-L-tyrosine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(4-methoxyphenyl)propanoic acid

Formula

C10 H13 N O3

Formal charge

0

Molecular weight

195.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc1ccc(OC)cc1
SMILES CACTVS 3.341 COc1ccc(C[CH](N)C(O)=O)cc1
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 COc1ccc(C[C@H](N)C(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1

IUPAC InChI key

GEYBMYRBIABFTA-VIFPVBQESA-N

Is part of

37Y , 38N , 39Q
0A1

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

TYR

Defined at

2007-11-09

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned