data_AZY
# 
_chem_comp.id                                    AZY 
_chem_comp.name                                  3-AZIDO-L-TYROSINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H10 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               TYR 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-11 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        222.201 
_chem_comp.one_letter_code                       Y 
_chem_comp.three_letter_code                     AZY 
_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        ? 
_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 
AZY OXT OXT O 0  1 N Y N 5.074  28.195 17.788 3.913  1.734  0.116  OXT AZY 1  
AZY C   C   C 0  1 N N N 5.471  28.307 16.608 3.685  0.427  -0.088 C   AZY 2  
AZY O   O   O 0  1 N N N 4.759  28.479 15.596 4.596  -0.363 -0.018 O   AZY 3  
AZY CA  CA  C 0  1 N N S 6.984  28.237 16.396 2.292  -0.055 -0.404 CA  AZY 4  
AZY N   N   N 0  1 N N N 7.289  27.745 15.043 2.364  -1.377 -1.039 N   AZY 5  
AZY CB  CB  C 0  1 N N N 7.566  29.639 16.597 1.481  -0.154 0.890  CB  AZY 6  
AZY CG  CG  C 0  1 Y N N 9.097  29.598 16.568 0.056  -0.517 0.562  CG  AZY 7  
AZY CD2 CD2 C 0  1 Y N N 9.782  28.930 17.578 -0.848 0.473  0.328  CD2 AZY 8  
AZY CD1 CD1 C 0  1 Y N N 9.795  30.166 15.505 -0.309 -1.856 0.499  CD1 AZY 9  
AZY CE1 CE1 C 0  1 Y N N 11.182 30.045 15.453 -1.606 -2.237 0.202  CE1 AZY 10 
AZY CZ  CZ  C 0  1 Y N N 11.864 29.364 16.457 -2.572 -1.276 -0.041 CZ  AZY 11 
AZY OH  OH  O 0  1 N N N 13.212 29.197 16.376 -3.845 -1.637 -0.333 OH  AZY 12 
AZY CE2 CE2 C 0  1 Y N N 11.168 28.809 17.528 -2.192 0.141  0.019  CE2 AZY 13 
AZY N1  N1  N 0  1 N N N 11.802 28.177 18.515 -3.086 1.090  -0.211 N1  AZY 14 
AZY N2  N2  N 1  1 N N N 12.916 28.042 18.527 -2.783 2.171  -0.162 N2  AZY 15 
AZY N3  N3  N -1 1 N N N 14.028 27.898 18.545 -2.480 3.253  -0.113 N3  AZY 16 
AZY HXT HXT H 0  1 N Y N 4.127  28.261 17.811 4.822  1.996  0.315  HXT AZY 17 
AZY HA  HA  H 0  1 N N N 7.431  27.539 17.119 1.810  0.649  -1.082 HA  AZY 18 
AZY HN1 1HN H 0  1 N N N 7.358  28.519 14.414 2.840  -1.326 -1.928 HN1 AZY 19 
AZY HN2 2HN H 0  1 N N N 8.157  27.248 15.057 2.808  -2.048 -0.430 HN2 AZY 20 
AZY HB1 1HB H 0  1 N N N 7.209  30.296 15.790 1.913  -0.922 1.532  HB1 AZY 21 
AZY HB2 2HB H 0  1 N N N 7.240  30.021 17.575 1.502  0.806  1.406  HB2 AZY 22 
AZY HD2 HD2 H 0  1 N N N 9.235  28.503 18.406 -0.544 1.508  0.378  HD2 AZY 23 
AZY HD1 HD1 H 0  1 N N N 9.265  30.696 14.727 0.435  -2.617 0.686  HD1 AZY 24 
AZY HE1 HE1 H 0  1 N N N 11.730 30.481 14.631 -1.864 -3.284 0.159  HE1 AZY 25 
AZY HOH HOH H 0  1 N N N 13.472 29.158 15.463 -4.416 -1.727 0.442  HOH AZY 26 
# 
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 
AZY OXT C   SING N N 1  
AZY OXT HXT SING N N 2  
AZY C   O   DOUB N N 3  
AZY C   CA  SING N N 4  
AZY CA  N   SING N N 5  
AZY CA  CB  SING N N 6  
AZY CA  HA  SING N N 7  
AZY N   HN1 SING N N 8  
AZY N   HN2 SING N N 9  
AZY CB  CG  SING N N 10 
AZY CB  HB1 SING N N 11 
AZY CB  HB2 SING N N 12 
AZY CG  CD1 SING Y N 13 
AZY CG  CD2 DOUB Y N 14 
AZY CD2 CE2 SING Y N 15 
AZY CD2 HD2 SING N N 16 
AZY CD1 CE1 DOUB Y N 17 
AZY CD1 HD1 SING N N 18 
AZY CE1 CZ  SING Y N 19 
AZY CE1 HE1 SING N N 20 
AZY CZ  OH  SING N N 21 
AZY CZ  CE2 DOUB Y N 22 
AZY OH  HOH SING N N 23 
AZY CE2 N1  SING N N 24 
AZY N1  N2  DOUB N N 25 
AZY N2  N3  DOUB N N 26 
# 
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 
AZY SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc1ccc(O)c(\N=[N+]=[N-])c1"                                                                 
AZY SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1ccc(O)c(c1)N=[N+]=[N-])C(O)=O"                                                             
AZY SMILES           CACTVS               3.341 "N[CH](Cc1ccc(O)c(c1)N=[N+]=[N-])C(O)=O"                                                               
AZY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C[C@@H](C(=O)O)N)N=[N+]=[N-])O"                                                             
AZY SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1CC(C(=O)O)N)N=[N+]=[N-])O"                                                                  
AZY InChI            InChI                1.03  "InChI=1S/C9H10N4O3/c10-6(9(15)16)3-5-1-2-8(14)7(4-5)12-13-11/h1-2,4,6,14H,3,10H2,(H,15,16)/t6-/m0/s1" 
AZY InChIKey         InChI                1.03  VGCRDUSYLLNJSS-LURJTMIESA-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 
AZY "SYSTEMATIC NAME" ACDLabs              10.04 3-azido-L-tyrosine                                        
AZY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(3-azido-4-hydroxy-phenyl)propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AZY "Create component"  2007-07-11 RCSB 
AZY "Modify descriptor" 2011-06-04 RCSB 
# 
