data_TYQ
# 
_chem_comp.id                                    TYQ 
_chem_comp.name                                  3-AMINO-6-HYDROXY-TYROSINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H12 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               TYR 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-26 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        212.203 
_chem_comp.one_letter_code                       Y 
_chem_comp.three_letter_code                     TYQ 
_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        1D6U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TYQ N    N    N 0 1 N N N 66.528 76.418 -3.335 1.439  1.013  1.608  N    TYQ 1  
TYQ CA   CA   C 0 1 N N S 65.759 75.351 -2.678 0.147  0.442  2.011  CA   TYQ 2  
TYQ C    C    C 0 1 N N N 64.694 75.890 -1.739 0.187  0.092  3.476  C    TYQ 3  
TYQ O    O    O 0 1 N N N 64.893 76.905 -1.070 1.231  -0.228 3.992  O    TYQ 4  
TYQ CB   CB   C 0 1 N N N 66.653 74.461 -1.803 -0.131 -0.819 1.192  CB   TYQ 5  
TYQ CG   CG   C 0 1 Y N N 67.975 74.056 -2.389 -0.171 -0.468 -0.272 CG   TYQ 6  
TYQ CD1  CD1  C 0 1 Y N N 68.079 73.005 -3.307 -1.371 -0.105 -0.864 CD1  TYQ 7  
TYQ CD2  CD2  C 0 1 Y N N 69.120 74.752 -2.034 0.987  -0.514 -1.025 CD2  TYQ 8  
TYQ CE1  CE1  C 0 1 Y N N 69.315 72.676 -3.848 -1.410 0.223  -2.211 CE1  TYQ 9  
TYQ CE2  CE2  C 0 1 Y N N 70.332 74.425 -2.573 0.952  -0.191 -2.373 CE2  TYQ 10 
TYQ CZ   CZ   C 0 1 Y N N 70.436 73.396 -3.474 -0.251 0.178  -2.968 CZ   TYQ 11 
TYQ OZ   OZ   O 0 1 N N N 66.957 72.297 -3.662 -2.509 -0.062 -0.121 OZ   TYQ 12 
TYQ N5   N5   N 0 1 N N N 71.511 75.202 -2.202 2.127  -0.237 -3.136 N5   TYQ 13 
TYQ OH   OH   O 0 1 N N N 71.667 73.117 -4.007 -0.289 0.495  -4.290 OH   TYQ 14 
TYQ OXT  OXT  O 0 1 N Y N 63.581 75.173 -1.671 -0.936 0.135  4.208  OXT  TYQ 15 
TYQ H    H    H 0 1 N N N 67.243 76.056 -3.965 1.403  1.135  0.607  H    TYQ 16 
TYQ H2   HN2  H 0 1 N Y N 66.933 77.053 -2.647 2.137  0.306  1.789  H2   TYQ 17 
TYQ HA   HA   H 0 1 N N N 65.300 74.782 -3.520 -0.643 1.172  1.834  HA   TYQ 18 
TYQ HB2  1HB  H 0 1 N N N 66.815 74.949 -0.813 0.659  -1.548 1.369  HB2  TYQ 19 
TYQ HB3  2HB  H 0 1 N N N 66.087 73.552 -1.491 -1.090 -1.242 1.491  HB3  TYQ 20 
TYQ HD2  HD2  H 0 1 N N N 69.065 75.581 -1.309 1.920  -0.800 -0.563 HD2  TYQ 21 
TYQ HE1  HE1  H 0 1 N N N 69.405 71.847 -4.570 -2.345 0.509  -2.671 HE1  TYQ 22 
TYQ HZ   HOZ  H 0 1 N N N 67.027 71.583 -4.285 -2.914 -0.939 -0.180 HZ   TYQ 23 
TYQ HN51 HN51 H 0 0 N N N 72.415 74.957 -2.604 2.102  -0.011 -4.079 HN51 TYQ 24 
TYQ HN52 HN52 H 0 0 N N N 71.595 75.203 -1.185 2.965  -0.495 -2.722 HN52 TYQ 25 
TYQ HH   HH   H 0 1 N N N 72.436 73.611 -3.750 -0.466 -0.325 -4.769 HH   TYQ 26 
TYQ HXT  HXT  H 0 1 N Y N 62.914 75.510 -1.083 -0.911 -0.089 5.148  HXT  TYQ 27 
# 
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 
TYQ N   CA   SING N N 1  
TYQ N   H    SING N N 2  
TYQ N   H2   SING N N 3  
TYQ CA  C    SING N N 4  
TYQ CA  CB   SING N N 5  
TYQ CA  HA   SING N N 6  
TYQ C   O    DOUB N N 7  
TYQ C   OXT  SING N N 8  
TYQ CB  CG   SING N N 9  
TYQ CB  HB2  SING N N 10 
TYQ CB  HB3  SING N N 11 
TYQ CG  CD1  DOUB Y N 12 
TYQ CG  CD2  SING Y N 13 
TYQ CD1 CE1  SING Y N 14 
TYQ CD1 OZ   SING N N 15 
TYQ CD2 CE2  DOUB Y N 16 
TYQ CD2 HD2  SING N N 17 
TYQ CE1 CZ   DOUB Y N 18 
TYQ CE1 HE1  SING N N 19 
TYQ CE2 CZ   SING Y N 20 
TYQ CE2 N5   SING N N 21 
TYQ CZ  OH   SING N N 22 
TYQ OZ  HZ   SING N N 23 
TYQ N5  HN51 SING N N 24 
TYQ N5  HN52 SING N N 25 
TYQ OH  HH   SING N N 26 
TYQ OXT HXT  SING N N 27 
# 
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 
TYQ SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc1c(O)cc(O)c(N)c1"                                                                                
TYQ InChI            InChI                1.02b "InChI=1/C9H12N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,12-13H,2,10-11H2,(H,14,15)/t6-/m0/s1/f/h14H" 
TYQ InChIKey         InChI                1.02b OIXIYIGKZVEKPI-YANXRSLADG                                                                                     
TYQ SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1cc(N)c(O)cc1O)C(O)=O"                                                                             
TYQ SMILES           CACTVS               3.341 "N[CH](Cc1cc(N)c(O)cc1O)C(O)=O"                                                                               
TYQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c(cc(c1N)O)O)C[C@@H](C(=O)O)N"                                                                           
TYQ SMILES           "OpenEye OEToolkits" 1.5.0 "c1c(c(cc(c1N)O)O)CC(C(=O)O)N"                                                                                
# 
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 
TYQ "SYSTEMATIC NAME" ACDLabs              10.04 3-amino-6-hydroxy-L-tyrosine                                  
TYQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(5-amino-2,4-dihydroxy-phenyl)propanoic acid" 
# 
