data_AA6
# 
_chem_comp.id                                    AA6 
_chem_comp.name                                  "3-[4,5-DIHYDROXY-2-2-(2-HYDROXYETHYLAMINO)-PHENYL]-2-METHYLAMINO-PROPIONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-09 
_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                        256.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AA6 
_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        1QR3 
_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 
AA6 N    N    N 0 1 N N N -8.377  17.580 31.634 1.482  0.615  2.069  N    AA6 1  
AA6 CA   CA   C 0 1 N N S -9.589  17.950 32.371 0.078  0.187  2.127  CA   AA6 2  
AA6 C    C    C 0 1 N N N -9.885  17.354 33.736 -0.263 -0.221 3.536  C    AA6 3  
AA6 O    O    O 0 1 N N N -11.037 17.097 34.061 -1.392 -0.088 3.947  O    AA6 4  
AA6 CN   CN   C 0 1 N N N -8.199  16.122 31.436 1.495  2.059  2.340  CN   AA6 5  
AA6 CB   CB   C 0 1 N N N -10.804 17.762 31.484 -0.131 -1.000 1.186  CB   AA6 6  
AA6 CG   CG   C 0 1 Y N N -10.939 18.935 30.578 0.210  -0.591 -0.223 CG   AA6 7  
AA6 CD1  CD1  C 0 1 Y N N -11.384 20.160 31.104 -0.772 -0.066 -1.050 CD1  AA6 8  
AA6 CD2  CD2  C 0 1 Y N N -10.568 18.783 29.236 1.502  -0.744 -0.692 CD2  AA6 9  
AA6 CE1  CE1  C 0 1 Y N N -11.494 21.265 30.276 -0.456 0.315  -2.348 CE1  AA6 10 
AA6 CE2  CE2  C 0 1 Y N N -10.679 19.899 28.437 1.819  -0.369 -1.987 CE2  AA6 11 
AA6 CZ1  CZ1  C 0 1 Y N N -11.118 21.126 28.949 0.837  0.162  -2.817 CZ1  AA6 12 
AA6 OZ   OZ   O 0 1 N N N -10.320 19.771 27.119 3.091  -0.520 -2.447 OZ   AA6 13 
AA6 OH1  OH1  O 0 1 N N N -11.163 22.276 28.142 1.147  0.530  -4.089 OH1  AA6 14 
AA6 NE   NE   N 0 1 N N N -11.649 20.365 32.423 -2.078 0.088  -0.574 NE   AA6 15 
AA6 CZ2  CZ2  C 0 1 N N N -12.801 19.950 32.938 -3.113 0.652  -1.444 CZ2  AA6 16 
AA6 OH2  OH2  O 0 1 N N N -13.673 19.503 32.209 -3.756 -0.399 -2.165 OH2  AA6 17 
AA6 OXT  OXT  O 0 1 N Y N -8.772  17.240 34.501 0.684  -0.734 4.336  OXT  AA6 18 
AA6 HN   HN   H 0 1 N N N -7.552  17.980 32.081 1.782  0.498  1.113  HN   AA6 19 
AA6 HA   HA   H 0 1 N N N -9.355  19.008 32.631 -0.565 1.011  1.821  HA   AA6 20 
AA6 HCN1 HCN1 H 0 0 N N N -7.277  15.840 30.875 2.520  2.426  2.308  HCN1 AA6 21 
AA6 HCN2 HCN2 H 0 0 N N N -8.235  15.590 32.415 0.900  2.576  1.587  HCN2 AA6 22 
AA6 HCN3 HCN3 H 0 0 N N N -9.099  15.683 30.946 1.072  2.247  3.328  HCN3 AA6 23 
AA6 HB1  HB1  H 0 1 N N N -10.773 16.797 30.924 0.512  -1.824 1.492  HB1  AA6 24 
AA6 HB2  HB2  H 0 1 N N N -11.731 17.574 32.073 -1.173 -1.318 1.229  HB2  AA6 25 
AA6 HD2  HD2  H 0 1 N N N -10.204 17.825 28.826 2.264  -1.157 -0.048 HD2  AA6 26 
AA6 HE1  HE1  H 0 1 N N N -11.870 22.227 30.662 -1.219 0.728  -2.991 HE1  AA6 27 
AA6 HOZ  HOZ  H 0 1 N N N -10.396 20.540 26.567 3.143  -1.403 -2.839 HOZ  AA6 28 
AA6 HO1  HO1  H 0 1 N N N -10.905 22.180 27.232 1.002  -0.245 -4.648 HO1  AA6 29 
AA6 HNE  HNE  H 0 1 N N N -11.544 21.359 32.623 -2.299 -0.178 0.331  HNE  AA6 30 
AA6 HZ1  HZ1  H 0 1 N N N -12.581 19.194 33.727 -3.850 1.179  -0.837 HZ1  AA6 31 
AA6 HZ2  HZ2  H 0 1 N N N -13.237 20.781 33.539 -2.656 1.349  -2.147 HZ2  AA6 32 
AA6 HO2  HO2  H 0 1 N N N -14.496 19.206 32.577 -4.428 0.013  -2.724 HO2  AA6 33 
AA6 HXT  HXT  H 0 1 N N N -8.957  16.867 35.354 0.465  -0.997 5.240  HXT  AA6 34 
# 
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 
AA6 N   CA   SING N N 1  
AA6 N   CN   SING N N 2  
AA6 N   HN   SING N N 3  
AA6 CA  C    SING N N 4  
AA6 CA  CB   SING N N 5  
AA6 CA  HA   SING N N 6  
AA6 C   O    DOUB N N 7  
AA6 C   OXT  SING N N 8  
AA6 CN  HCN1 SING N N 9  
AA6 CN  HCN2 SING N N 10 
AA6 CN  HCN3 SING N N 11 
AA6 CB  CG   SING N N 12 
AA6 CB  HB1  SING N N 13 
AA6 CB  HB2  SING N N 14 
AA6 CG  CD1  DOUB Y N 15 
AA6 CG  CD2  SING Y N 16 
AA6 CD1 CE1  SING Y N 17 
AA6 CD1 NE   SING N N 18 
AA6 CD2 CE2  DOUB Y N 19 
AA6 CD2 HD2  SING N N 20 
AA6 CE1 CZ1  DOUB Y N 21 
AA6 CE1 HE1  SING N N 22 
AA6 CE2 CZ1  SING Y N 23 
AA6 CE2 OZ   SING N N 24 
AA6 CZ1 OH1  SING N N 25 
AA6 OZ  HOZ  SING N N 26 
AA6 OH1 HO1  SING N N 27 
AA6 NE  CZ2  SING N N 28 
AA6 NE  HNE  SING N N 29 
AA6 CZ2 OH2  SING N N 30 
AA6 CZ2 HZ1  SING N N 31 
AA6 CZ2 HZ2  SING N N 32 
AA6 OH2 HO2  SING N N 33 
AA6 OXT HXT  SING N N 34 
# 
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 
AA6 SMILES           ACDLabs              10.04 O=C(O)C(NC)Cc1c(cc(O)c(O)c1)NCO                                                                                       
AA6 InChI            InChI                1.02b InChI=1/C11H16N2O5/c1-12-8(11(17)18)2-6-3-9(15)10(16)4-7(6)13-5-14/h3-4,8,12-16H,2,5H2,1H3,(H,17,18)/t8-/m0/s1/f/h17H 
AA6 InChIKey         InChI                1.02b HMZMIBPZIFJSLM-FODVFAHJDY                                                                                             
AA6 SMILES_CANONICAL CACTVS               3.341 CN[C@@H](Cc1cc(O)c(O)cc1NCO)C(O)=O                                                                                    
AA6 SMILES           CACTVS               3.341 CN[CH](Cc1cc(O)c(O)cc1NCO)C(O)=O                                                                                      
AA6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN[C@@H](Cc1cc(c(cc1NCO)O)O)C(=O)O                                                                                    
AA6 SMILES           "OpenEye OEToolkits" 1.5.0 CNC(Cc1cc(c(cc1NCO)O)O)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 
AA6 "SYSTEMATIC NAME" ACDLabs              10.04 3-hydroxy-6-[(hydroxymethyl)amino]-N-methyl-L-tyrosine                             
AA6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-[4,5-dihydroxy-2-(hydroxymethylamino)phenyl]-2-methylamino-propanoic acid" 
# 
