data_MTJ
# 
_chem_comp.id                                    MTJ 
_chem_comp.name                                  N,O-DIMETHYL-L-TYROSINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-04-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        209.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MTJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
MTJ N    N   N 0 1 N N N 77.519 62.006 41.854 1.329  0.211  1.776  N    MTJ 1  
MTJ CN   CN  C 0 1 N N N 77.003 60.693 42.241 1.828  1.581  1.957  CN   MTJ 2  
MTJ CA   CA  C 0 1 N N S 78.415 61.975 40.691 -0.127 0.265  1.949  CA   MTJ 3  
MTJ CB   CB  C 0 1 N N N 77.603 62.203 39.414 -0.783 -0.823 1.097  CB   MTJ 4  
MTJ CG   CG  C 0 1 Y N N 76.272 61.505 39.299 -0.441 -0.600 -0.352 CG   MTJ 5  
MTJ CD1  CD1 C 0 1 Y N N 75.106 62.188 39.670 0.689  -1.183 -0.892 CD1  MTJ 6  
MTJ CE1  CE1 C 0 1 Y N N 73.860 61.556 39.574 1.005  -0.980 -2.221 CE1  MTJ 7  
MTJ CZ   CZ  C 0 1 Y N N 73.769 60.234 39.087 0.186  -0.191 -3.015 CZ   MTJ 8  
MTJ OM   OM  O 0 1 N N N 72.624 59.579 38.972 0.494  0.009  -4.324 OM   MTJ 9  
MTJ CM   CM  C 0 1 N N N 71.527 59.874 39.809 -0.525 0.852  -4.864 CM   MTJ 10 
MTJ CE2  CE2 C 0 1 Y N N 74.945 59.562 38.706 -0.949 0.391  -2.472 CE2  MTJ 11 
MTJ CD2  CD2 C 0 1 Y N N 76.194 60.190 38.826 -1.263 0.181  -1.143 CD2  MTJ 12 
MTJ C    C   C 0 1 N N N 79.596 62.953 40.753 -0.469 0.043  3.400  C    MTJ 13 
MTJ O27  O27 O 0 1 N N N 79.946 63.570 39.742 -1.458 0.552  3.872  O27  MTJ 14 
MTJ O28  O28 O 0 1 N N N 80.179 63.065 41.938 0.324  -0.720 4.167  O28  MTJ 15 
MTJ HN1  HN1 H 0 1 N N N 77.975 62.460 42.646 1.498  -0.033 0.811  HN1  MTJ 16 
MTJ HN1A 1HN H 0 0 N N N 75.959 60.611 41.943 2.911  1.592  1.837  HN1A MTJ 17 
MTJ HN2  2HN H 0 1 N N N 77.557 59.890 41.757 1.373  2.234  1.213  HN2  MTJ 18 
MTJ HN3  3HN H 0 1 N N N 77.074 60.544 43.313 1.569  1.932  2.956  HN3  MTJ 19 
MTJ HA   HA  H 0 1 N N N 78.863 60.989 40.636 -0.494 1.242  1.635  HA   MTJ 20 
MTJ HB1  1HB H 0 1 N N N 78.221 61.915 38.567 -0.416 -1.800 1.412  HB1  MTJ 21 
MTJ HB2  2HB H 0 1 N N N 77.407 63.271 39.351 -1.865 -0.782 1.226  HB2  MTJ 22 
MTJ HD1  HD1 H 0 1 N N N 75.171 63.192 40.056 1.327  -1.797 -0.273 HD1  MTJ 23 
MTJ HE1  HE1 H 0 1 N N N 72.975 62.082 39.876 1.890  -1.435 -2.642 HE1  MTJ 24 
MTJ HM1  1HM H 0 1 N N N 71.135 60.863 39.579 -0.319 1.041  -5.917 HM1  MTJ 25 
MTJ HM2  2HM H 0 1 N N N 70.756 59.129 39.634 -1.492 0.360  -4.765 HM2  MTJ 26 
MTJ HM3  3HM H 0 1 N N N 71.829 59.832 40.856 -0.540 1.797  -4.320 HM3  MTJ 27 
MTJ HE2  HE2 H 0 1 N N N 74.883 58.543 38.361 -1.588 1.006  -3.087 HE2  MTJ 28 
MTJ HD2  HD2 H 0 1 N N N 77.090 59.652 38.560 -2.147 0.635  -0.719 HD2  MTJ 29 
MTJ H28  H28 H 0 1 N N N 80.910 63.670 41.976 0.104  -0.863 5.098  H28  MTJ 30 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
MTJ N   CN   SING N N 1  
MTJ N   CA   SING N N 2  
MTJ N   HN1  SING N N 3  
MTJ CN  HN1A SING N N 4  
MTJ CN  HN2  SING N N 5  
MTJ CN  HN3  SING N N 6  
MTJ CA  CB   SING N N 7  
MTJ CA  C    SING N N 8  
MTJ CA  HA   SING N N 9  
MTJ CB  CG   SING N N 10 
MTJ CB  HB1  SING N N 11 
MTJ CB  HB2  SING N N 12 
MTJ CG  CD1  DOUB Y N 13 
MTJ CG  CD2  SING Y N 14 
MTJ CD1 CE1  SING Y N 15 
MTJ CD1 HD1  SING N N 16 
MTJ CE1 CZ   DOUB Y N 17 
MTJ CE1 HE1  SING N N 18 
MTJ CZ  OM   SING N N 19 
MTJ CZ  CE2  SING Y N 20 
MTJ OM  CM   SING N N 21 
MTJ CM  HM1  SING N N 22 
MTJ CM  HM2  SING N N 23 
MTJ CM  HM3  SING N N 24 
MTJ CE2 CD2  DOUB Y N 25 
MTJ CE2 HE2  SING N N 26 
MTJ CD2 HD2  SING N N 27 
MTJ C   O27  DOUB N N 28 
MTJ C   O28  SING N N 29 
MTJ O28 H28  SING N N 30 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
MTJ SMILES           ACDLabs              10.04 O=C(O)C(NC)Cc1ccc(OC)cc1                                                                                   
MTJ InChI            InChI                1.02b InChI=1/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/f/h13H 
MTJ InChIKey         InChI                1.02b QESMMBKGCOSBNL-WSLRCUSADC                                                                                  
MTJ SMILES_CANONICAL CACTVS               3.341 CN[C@@H](Cc1ccc(OC)cc1)C(O)=O                                                                              
MTJ SMILES           CACTVS               3.341 CN[CH](Cc1ccc(OC)cc1)C(O)=O                                                                                
MTJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN[C@@H](Cc1ccc(cc1)OC)C(=O)O                                                                              
MTJ SMILES           "OpenEye OEToolkits" 1.5.0 CNC(Cc1ccc(cc1)OC)C(=O)O                                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
MTJ "SYSTEMATIC NAME" ACDLabs              10.04 N,O-dimethyl-L-tyrosine                                 
MTJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-(4-methoxyphenyl)-2-methylamino-propanoic acid" 
# 
