data_NIY
# 
_chem_comp.id                                    NIY 
_chem_comp.name                                  META-NITRO-TYROSINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H10 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               TYR 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-10-24 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        226.186 
_chem_comp.one_letter_code                       Y 
_chem_comp.three_letter_code                     NIY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
NIY N   N   N 0  1 N N N Y Y N 39.080 60.758 -5.504  -0.649 0.058  2.601 N   NIY 1  
NIY CA  CA  C 0  1 N N S Y N N 38.591 61.203 -6.805  0.778  0.254  2.550 CA  NIY 2  
NIY C   C   C 0  1 N N N Y N Y 39.355 60.518 -7.931  1.133  1.494  1.741 C   NIY 3  
NIY O   O   O 0  1 N N N Y N Y 38.769 60.118 -8.938  0.492  1.857  0.760 O   NIY 4  
NIY CB  CB  C 0  1 N N N N N N 38.739 62.730 -6.920  1.484  -0.975 1.962 CB  NIY 5  
NIY CG  CG  C 0  1 Y N N N N N 38.246 63.311 -8.228  2.940  -1.060 2.353 CG  NIY 6  
NIY CD1 CD1 C 0  1 Y N N N N N 37.169 62.747 -8.907  3.895  -0.457 1.549 CD1 NIY 7  
NIY CD2 CD2 C 0  1 Y N N N N N 38.856 64.438 -8.781  3.294  -1.738 3.508 CD2 NIY 8  
NIY CE1 CE1 C 0  1 Y N N N N N 36.710 63.287 -10.102 5.240  -0.535 1.911 CE1 NIY 9  
NIY CE2 CE2 C 0  1 Y N N N N N 38.402 64.988 -9.979  4.639  -1.816 3.870 CE2 NIY 10 
NIY CZ  CZ  C 0  1 Y N N N N N 37.328 64.406 -10.634 5.612  -1.215 3.071 CZ  NIY 11 
NIY OH  OH  O 0  1 N N N N N N 36.870 64.940 -11.815 6.920  -1.305 3.445 OH  NIY 12 
NIY NN  NN  N 1  1 N N N N N N 35.591 62.677 -10.790 6.218  0.083  1.084 NN  NIY 13 
NIY O1  O1  O -1 1 N N N N N N 35.130 61.597 -10.389 5.844  0.685  0.050 O1  NIY 14 
NIY O2  O2  O 0  1 N N N N N N 35.092 63.234 -11.778 7.425  0.010  1.415 O2  NIY 15 
NIY OXT OXT O 0  1 N Y N Y N Y ?      ?      ?       2.212  2.177  2.192 OXT NIY 16 
NIY H   H   H 0  1 N N N Y Y N 38.838 61.434 -4.808  -1.168 0.442  3.373 H   NIY 17 
NIY H2  HN2 H 0  1 N Y N Y Y N 40.074 60.656 -5.538  -1.071 -0.620 1.989 H2  NIY 18 
NIY HA  HA  H 0  1 N N N Y N N 37.529 60.932 -6.893  1.097  0.444  3.581 HA  NIY 19 
NIY HB2 1HB H 0  1 N N N N N N 39.816 62.948 -6.863  0.988  -1.897 2.295 HB2 NIY 20 
NIY HB3 2HB H 0  1 N N N N N N 38.156 63.187 -6.107  1.393  -0.976 0.868 HB3 NIY 21 
NIY HD1 HD1 H 0  1 N N N N N N 36.682 61.874 -8.497  3.599  0.072  0.646 HD1 NIY 22 
NIY HD2 HD2 H 0  1 N N N N N N 39.694 64.892 -8.272  2.544  -2.209 4.137 HD2 NIY 23 
NIY HE2 HE2 H 0  1 N N N N N N 38.884 65.861 -10.394 4.922  -2.346 4.775 HE2 NIY 24 
NIY HH  HH  H 0  1 N N N N N N 35.929 65.063 -11.764 7.238  -2.213 3.331 HH  NIY 25 
NIY HXT HXT H 0  1 N Y N Y N Y 0.476  -0.427 -0.702  2.437  2.979  1.675 HXT NIY 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 
NIY N   CA  SING N N 1  
NIY N   H   SING N N 2  
NIY N   H2  SING N N 3  
NIY CA  C   SING N N 4  
NIY CA  CB  SING N N 5  
NIY CA  HA  SING N N 6  
NIY C   O   DOUB N N 7  
NIY C   OXT SING N N 8  
NIY CB  CG  SING N N 9  
NIY CB  HB2 SING N N 10 
NIY CB  HB3 SING N N 11 
NIY CG  CD1 DOUB Y N 12 
NIY CG  CD2 SING Y N 13 
NIY CD1 CE1 SING Y N 14 
NIY CD1 HD1 SING N N 15 
NIY CD2 CE2 DOUB Y N 16 
NIY CD2 HD2 SING N N 17 
NIY CE1 CZ  DOUB Y N 18 
NIY CE1 NN  SING N N 19 
NIY CE2 CZ  SING Y N 20 
NIY CE2 HE2 SING N N 21 
NIY CZ  OH  SING N N 22 
NIY OH  HH  SING N N 23 
NIY NN  O1  SING N N 24 
NIY NN  O2  DOUB N N 25 
NIY OXT HXT SING 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 
NIY SMILES           ACDLabs              10.04 "O=[N+]([O-])c1cc(ccc1O)CC(C(=O)O)N"                                                                   
NIY SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O"                                                            
NIY SMILES           CACTVS               3.341 "N[CH](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O"                                                              
NIY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C[C@@H](C(=O)O)N)[N+](=O)[O-])O"                                                            
NIY SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1CC(C(=O)O)N)[N+](=O)[O-])O"                                                                 
NIY InChI            InChI                1.03  "InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1" 
NIY InChIKey         InChI                1.03  FBTSQILOGYXGMD-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 
NIY "SYSTEMATIC NAME" ACDLabs              10.04 3-nitro-L-tyrosine                                        
NIY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4-hydroxy-3-nitro-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 
NIY "Create component"  2001-10-24 RCSB 
NIY "Modify descriptor" 2011-06-04 RCSB 
NIY "Modify backbone"   2023-11-03 PDBE 
NIY "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            NIY 
_pdbx_chem_comp_pcm.modified_residue_id                TYR 
_pdbx_chem_comp_pcm.type                               Nitration 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     PTM-0434 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      PTM-0213 
# 
