data_TY2
# 
_chem_comp.id                                    TY2 
_chem_comp.name                                  3-AMINO-L-TYROSINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H12 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               TYR 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-17 
_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                        196.203 
_chem_comp.one_letter_code                       Y 
_chem_comp.three_letter_code                     TY2 
_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 
_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 
TY2 N    N    N 0 1 N N N Y Y N 1.534  28.010 41.731 1.534  28.010 41.731 N    TY2 1  
TY2 CA   CA   C 0 1 N N S Y N N 2.118  29.314 41.423 2.118  29.314 41.423 CA   TY2 2  
TY2 C    C    C 0 1 N N N Y N Y 1.289  30.092 40.390 1.289  30.092 40.390 C    TY2 3  
TY2 O    O    O 0 1 N N N Y N Y 1.698  30.262 39.247 1.698  30.262 39.247 O    TY2 4  
TY2 CB   CB   C 0 1 N N N N N N 3.587  29.201 40.975 3.587  29.201 40.975 CB   TY2 5  
TY2 CG   CG   C 0 1 Y N N N N N 4.240  30.527 41.229 4.240  30.527 41.229 CG   TY2 6  
TY2 CD1  CD1  C 0 1 Y N N N N N 4.552  30.915 42.538 4.552  30.915 42.538 CD1  TY2 7  
TY2 CD2  CD2  C 0 1 Y N N N N N 4.447  31.442 40.181 4.447  31.442 40.181 CD2  TY2 8  
TY2 CE1  CE1  C 0 1 Y N N N N N 5.098  32.187 42.781 5.098  32.187 42.781 CE1  TY2 9  
TY2 CE2  CE2  C 0 1 Y N N N N N 4.969  32.703 40.422 4.969  32.703 40.422 CE2  TY2 10 
TY2 CZ   CZ   C 0 1 Y N N N N N 5.311  33.058 41.711 5.311  33.058 41.711 CZ   TY2 11 
TY2 OH   OH   O 0 1 N N N N N N 5.808  34.346 41.852 5.808  34.346 41.852 OH   TY2 12 
TY2 NE2  NE2  N 0 1 N N N N N N 5.227  33.643 39.498 5.227  33.643 39.498 NE2  TY2 13 
TY2 OXT  OXT  O 0 1 N Y N Y N Y 0.122  30.546 40.827 0.122  30.546 40.827 OXT  TY2 14 
TY2 H    HN1  H 0 1 N N N Y Y N 1.401  27.496 40.884 1.401  27.496 40.884 HN1  TY2 15 
TY2 H2   HA2  H 0 1 N Y N Y Y N 2.149  27.504 42.335 2.149  27.504 42.335 HA2  TY2 16 
TY2 HA   HB   H 0 1 N N N Y N N 2.100  29.887 42.362 2.100  29.887 42.362 HB   TY2 17 
TY2 HA1  HA1  H 0 1 N N N N N N 4.097  28.412 41.547 4.097  28.412 41.547 HA1  TY2 18 
TY2 HB2  HB2  H 0 1 N N N N N N 3.646  28.939 39.908 3.646  28.939 39.908 HB2  TY2 19 
TY2 HXT  HOT  H 0 1 N Y N Y N Y -0.322 31.007 40.125 -0.322 31.007 40.125 HOT  TY2 20 
TY2 HD1  HA   H 0 1 N N N N N N 4.373  30.237 43.360 4.373  30.237 43.360 HA   TY2 21 
TY2 HC   HC   H 0 1 N N N N N N 4.195  31.157 39.170 4.195  31.157 39.170 HC   TY2 22 
TY2 HD   HD   H 0 1 N N N N N N 5.351  32.488 43.787 5.351  32.488 43.787 HD   TY2 23 
TY2 HE21 HE21 H 0 0 N N N N N N 5.291  34.537 39.941 5.291  34.537 39.941 HE21 TY2 24 
TY2 HE22 HE22 H 0 0 N N N N N N 6.092  33.434 39.043 6.092  33.434 39.042 HE22 TY2 25 
TY2 HH   HH   H 0 1 N N N N N N 5.922  34.543 42.774 5.922  34.543 42.774 HH   TY2 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 
TY2 N   CA   SING N N 1  
TY2 CA  C    SING N N 2  
TY2 CA  CB   SING N N 3  
TY2 C   O    DOUB N N 4  
TY2 C   OXT  SING N N 5  
TY2 CB  CG   SING N N 6  
TY2 CG  CD1  SING Y N 7  
TY2 CG  CD2  DOUB Y N 8  
TY2 CD1 CE1  DOUB Y N 9  
TY2 CD2 CE2  SING Y N 10 
TY2 CE1 CZ   SING Y N 11 
TY2 CE2 CZ   DOUB Y N 12 
TY2 CE2 NE2  SING N N 13 
TY2 CZ  OH   SING N N 14 
TY2 N   H    SING N N 15 
TY2 N   H2   SING N N 16 
TY2 CA  HA   SING N N 17 
TY2 CB  HA1  SING N N 18 
TY2 CB  HB2  SING N N 19 
TY2 OXT HXT  SING N N 20 
TY2 CD1 HD1  SING N N 21 
TY2 CD2 HC   SING N N 22 
TY2 CE1 HD   SING N N 23 
TY2 NE2 HE21 SING N N 24 
TY2 NE2 HE22 SING N N 25 
TY2 OH  HH   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 
TY2 SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc1ccc(O)c(N)c1"                                                                       
TY2 SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1ccc(O)c(N)c1)C(O)=O"                                                                  
TY2 SMILES           CACTVS               3.341 "N[CH](Cc1ccc(O)c(N)c1)C(O)=O"                                                                    
TY2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C[C@@H](C(=O)O)N)N)O"                                                                  
TY2 SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1CC(C(=O)O)N)N)O"                                                                       
TY2 InChI            InChI                1.03  "InChI=1S/C9H12N2O3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,10-11H2,(H,13,14)/t7-/m0/s1" 
TY2 InChIKey         InChI                1.03  POGSZHUEECCEAP-ZETCQYMHSA-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 
TY2 "SYSTEMATIC NAME" ACDLabs              10.04 3-amino-L-tyrosine                                        
TY2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(3-amino-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 
TY2 "Create component"     2007-11-17 EBI  
TY2 "Modify aromatic_flag" 2011-06-04 RCSB 
TY2 "Modify descriptor"    2011-06-04 RCSB 
TY2 "Modify backbone"      2023-11-03 PDBE 
TY2 "Modify PCM"           2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            TY2 
_pdbx_chem_comp_pcm.modified_residue_id                TYR 
_pdbx_chem_comp_pcm.type                               Amination 
_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     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
