Chemical Components in the PDB

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MTJ : Summary

Code

MTJ

One-letter code

X

Molecule name

N,O-DIMETHYL-L-TYROSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N,O-dimethyl-L-tyrosine
OpenEye OEToolkits 1.5.0 (2S)-3-(4-methoxyphenyl)-2-methylamino-propanoic acid

Formula

C11 H15 N O3

Formal charge

0

Molecular weight

209.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC)Cc1ccc(OC)cc1
SMILES CACTVS 3.341 CN[CH](Cc1ccc(OC)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CNC(Cc1ccc(cc1)OC)C(=O)O
Canonical SMILES CACTVS 3.341 CN[C@@H](Cc1ccc(OC)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN[C@@H](Cc1ccc(cc1)OC)C(=O)O

IUPAC InChI

InChI=1S/C11H15NO3/c1-12-10(11(13)14)7-8-3-5-9(15-2)6-4-8/h3-6,10,12H,7H2,1-2H3,(H,13,14)/t10-/m0/s1

IUPAC InChI key

QESMMBKGCOSBNL-JTQLQIEISA-N
MTJ

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned