data_TY3
# 
_chem_comp.id                                    TY3 
_chem_comp.name                                  3-HYDROXY-L-TYROSINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H11 N O4" 
_chem_comp.mon_nstd_parent_comp_id               TYR 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-17 
_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                        197.188 
_chem_comp.one_letter_code                       Y 
_chem_comp.three_letter_code                     TY3 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2VH3 
_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 
TY3 N    N    N 0 1 N N N 15.356 32.353 48.662 15.356 32.353 48.662 N    TY3 1  
TY3 CA   CA   C 0 1 N N S 13.961 32.180 49.085 13.961 32.180 49.085 CA   TY3 2  
TY3 C    C    C 0 1 N N N 13.661 33.066 50.280 13.661 33.066 50.280 C    TY3 3  
TY3 O    O    O 0 1 N N N 14.247 32.908 51.352 14.247 32.908 51.352 O    TY3 4  
TY3 CB   CB   C 0 1 N N N 13.616 30.734 49.459 13.616 30.734 49.459 CB   TY3 5  
TY3 CG   CG   C 0 1 Y N N 12.117 30.515 49.607 12.117 30.515 49.607 CG   TY3 6  
TY3 CD1  CD1  C 0 1 Y N N 11.293 30.294 48.501 11.293 30.294 48.501 CD1  TY3 7  
TY3 CD2  CD2  C 0 1 Y N N 11.513 30.569 50.865 11.513 30.569 50.865 CD2  TY3 8  
TY3 CE1  CE1  C 0 1 Y N N 9.919  30.114 48.655 9.919  30.114 48.655 CE1  TY3 9  
TY3 CE2  CE2  C 0 1 Y N N 10.146 30.392 51.014 10.146 30.392 51.014 CE2  TY3 10 
TY3 CZ   CZ   C 0 1 Y N N 9.364  30.138 49.915 9.364  30.138 49.915 CZ   TY3 11 
TY3 OH   OH   O 0 1 N N N 8.009  29.993 50.081 8.009  29.993 50.081 OH   TY3 12 
TY3 OE2  OE2  O 0 1 N N N 9.559  30.404 52.250 9.559  30.404 52.250 OE2  TY3 13 
TY3 OXT  OXT  O 0 1 N Y N 12.734 33.991 50.085 12.734 33.991 50.085 OXT  TY3 14 
TY3 HN1  1HN  H 0 1 N N N 15.400 32.392 47.664 15.400 32.392 47.664 HN1  TY3 15 
TY3 HN2  2HN  H 0 1 N N N 15.717 33.203 49.045 15.717 33.203 49.045 HN2  TY3 16 
TY3 HA   HA   H 0 1 N N N 13.346 32.462 48.218 13.346 32.462 48.218 HA   TY3 17 
TY3 HBC1 1HBC H 0 0 N N N 13.989 30.070 48.666 13.989 30.070 48.666 HBC1 TY3 18 
TY3 HBC2 2HBC H 0 0 N N N 14.086 30.515 50.429 14.086 30.515 50.429 HBC2 TY3 19 
TY3 HOT  HOT  H 0 1 N N N 12.609 34.488 50.885 12.609 34.488 50.885 HOT  TY3 20 
TY3 HD1  HD1  H 0 1 N N N 11.726 30.262 47.512 11.726 30.262 47.512 HD1  TY3 21 
TY3 HD2  HD2  H 0 1 N N N 12.122 30.752 51.738 12.122 30.752 51.738 HD2  TY3 22 
TY3 HE1  HE1  H 0 1 N N N 9.292  29.956 47.790 9.292  29.956 47.790 HE1  TY3 23 
TY3 HE2  HE2  H 0 1 N N N 10.232 30.407 52.921 10.232 30.407 52.921 HE2  TY3 24 
TY3 HH   HH   H 0 1 N N N 7.805  29.960 51.008 7.805  29.959 51.008 HH   TY3 25 
# 
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 
TY3 N   CA   SING N N 1  
TY3 CA  C    SING N N 2  
TY3 CA  CB   SING N N 3  
TY3 C   O    DOUB N N 4  
TY3 C   OXT  SING N N 5  
TY3 CB  CG   SING N N 6  
TY3 CG  CD1  SING N N 7  
TY3 CG  CD2  DOUB N N 8  
TY3 CD1 CE1  DOUB N N 9  
TY3 CD2 CE2  SING N N 10 
TY3 CE1 CZ   SING N N 11 
TY3 CE2 CZ   DOUB Y N 12 
TY3 CE2 OE2  SING Y N 13 
TY3 CZ  OH   SING Y N 14 
TY3 N   HN1  SING N N 15 
TY3 N   HN2  SING Y N 16 
TY3 CA  HA   SING N N 17 
TY3 CB  HBC1 SING Y N 18 
TY3 CB  HBC2 SING N N 19 
TY3 OXT HOT  SING Y N 20 
TY3 CD1 HD1  SING N N 21 
TY3 CD2 HD2  SING N N 22 
TY3 CE1 HE1  SING N N 23 
TY3 OE2 HE2  SING N N 24 
TY3 OH  HH   SING N N 25 
# 
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 
TY3 SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc1cc(O)c(O)cc1"                                                                              
TY3 InChI            InChI                1.02b "InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1/f/h13H" 
TY3 InChIKey         InChI                1.02b WTDRDQBEARUVNC-UDXUTFKQDG                                                                                
TY3 SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O"                                                                         
TY3 SMILES           CACTVS               3.341 "N[CH](Cc1ccc(O)c(O)c1)C(O)=O"                                                                           
TY3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C[C@@H](C(=O)O)N)O)O"                                                                         
TY3 SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1CC(C(=O)O)N)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 
TY3 "SYSTEMATIC NAME" ACDLabs              10.04 3-hydroxy-L-tyrosine                                 
TY3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" 
# 
