data_3MY
# 
_chem_comp.id                                    3MY 
_chem_comp.name                                  3-chloro-D-tyrosine 
_chem_comp.type                                  "D-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H10 Cl N O3" 
_chem_comp.mon_nstd_parent_comp_id               TYR 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-03-27 
_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                        215.634 
_chem_comp.one_letter_code                       Y 
_chem_comp.three_letter_code                     3MY 
_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        2WDX 
_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 
3MY OBD  OBD  O  0 1 N N N N N N 15.582 21.301 39.544 3.890  -1.159 -0.294 OBD  3MY 1  
3MY CZ   CZ   C  0 1 Y N N N N N 16.030 21.641 38.271 2.588  -0.891 -0.009 CZ   3MY 2  
3MY CE2  CE2  C  0 1 Y N N N N N 17.418 21.696 37.959 2.147  0.423  0.058  CE2  3MY 3  
3MY CD2  CD2  C  0 1 Y N N N N N 17.833 22.078 36.689 0.822  0.692  0.348  CD2  3MY 4  
3MY CL   CL   CL 0 0 N N N N N N 18.743 21.361 39.050 3.258  1.728  -0.220 CL   3MY 5  
3MY CE1  CE1  C  0 1 Y N N N N N 15.095 21.984 37.265 1.697  -1.931 0.209  CE1  3MY 6  
3MY CD1  CD1  C  0 1 Y N N N N N 15.529 22.382 35.988 0.374  -1.657 0.498  CD1  3MY 7  
3MY CG   CG   C  0 1 Y N N N N N 16.917 22.457 35.718 -0.062 -0.347 0.570  CG   3MY 8  
3MY CB   CB   C  0 1 N N N N N N 17.538 22.892 34.362 -1.506 -0.051 0.886  CB   3MY 9  
3MY CA   CA   C  0 1 N N R Y N N 17.917 24.408 34.082 -2.309 0.015  -0.414 CA   3MY 10 
3MY C    C    C  0 1 N N N Y N Y 17.789 25.401 35.227 -3.725 0.431  -0.109 C    3MY 11 
3MY O    O    O  0 1 N N N Y N Y 18.719 25.383 36.093 -4.600 -0.400 -0.050 O    3MY 12 
3MY N    N    N  0 1 N N N Y Y N 17.248 24.958 32.907 -2.314 -1.307 -1.055 N    3MY 13 
3MY OXT  OXT  O  0 1 N Y N Y N Y 16.679 26.232 35.217 -4.015 1.726  0.097  OXT  3MY 14 
3MY HBD  HBD  H  0 1 N Y N N N N 16.325 21.224 40.131 4.460  -1.216 0.485  HBD  3MY 15 
3MY HE1  HE1  H  0 1 N N N N N N 14.038 21.940 37.480 2.037  -2.955 0.153  HE1  3MY 16 
3MY HD2  HD2  H  0 1 N N N N N N 18.887 22.080 36.454 0.478  1.714  0.400  HD2  3MY 17 
3MY HD1  HD1  H  0 1 N N N N N N 14.810 22.628 35.220 -0.320 -2.467 0.668  HD1  3MY 18 
3MY HB1C HB1C H  0 0 N N N N N N 18.477 22.327 34.269 -1.908 -0.841 1.521  HB1C 3MY 19 
3MY HB2C HB2C H  0 0 N N N N N N 16.726 22.703 33.645 -1.576 0.904  1.406  HB2C 3MY 20 
3MY HA   HA   H  0 1 N N N Y N N 18.999 24.305 33.910 -1.853 0.743  -1.086 HA   3MY 21 
3MY H    HN1  H  0 1 N N N Y Y N 16.276 25.084 33.105 -1.382 -1.580 -1.328 HN1  3MY 22 
3MY H2   HN2  H  0 1 N Y N Y Y N 17.657 25.840 32.673 -2.732 -1.999 -0.451 HN2  3MY 23 
3MY HXT  HXT  H  0 1 N Y N Y N Y 16.707 26.808 35.972 -4.937 1.944  0.289  HXT  3MY 24 
# 
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 
3MY OBD CZ   SING N N 1  
3MY CZ  CE2  SING Y N 2  
3MY CZ  CE1  DOUB Y N 3  
3MY CE2 CD2  DOUB Y N 4  
3MY CE2 CL   SING N N 5  
3MY CD2 CG   SING Y N 6  
3MY CE1 CD1  SING Y N 7  
3MY CD1 CG   DOUB Y N 8  
3MY CG  CB   SING N N 9  
3MY CB  CA   SING N N 10 
3MY CA  C    SING N N 11 
3MY CA  N    SING N N 12 
3MY C   O    DOUB N N 13 
3MY C   OXT  SING N N 14 
3MY OBD HBD  SING N N 15 
3MY CE1 HE1  SING N N 16 
3MY CD2 HD2  SING N N 17 
3MY CD1 HD1  SING N N 18 
3MY CB  HB1C SING N N 19 
3MY CB  HB2C SING N N 20 
3MY CA  HA   SING N N 21 
3MY N   H    SING N N 22 
3MY N   H2   SING N N 23 
3MY OXT HXT  SING N N 24 
# 
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 
3MY SMILES           ACDLabs              10.04 "Clc1cc(ccc1O)CC(C(=O)O)N"                                                                      
3MY SMILES_CANONICAL CACTVS               3.352 "N[C@H](Cc1ccc(O)c(Cl)c1)C(O)=O"                                                                
3MY SMILES           CACTVS               3.352 "N[CH](Cc1ccc(O)c(Cl)c1)C(O)=O"                                                                 
3MY SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1C[C@H](C(=O)O)N)Cl)O"                                                                
3MY SMILES           "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1CC(C(=O)O)N)Cl)O"                                                                    
3MY InChI            InChI                1.03  "InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1" 
3MY InChIKey         InChI                1.03  ACWBBAGYTKWBCD-SSDOTTSWSA-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 
3MY "SYSTEMATIC NAME" ACDLabs              10.04 3-chloro-D-tyrosine                                        
3MY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-2-amino-3-(3-chloro-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 
3MY "Create component"     2009-03-27 EBI  
3MY "Modify aromatic_flag" 2011-06-04 RCSB 
3MY "Modify descriptor"    2011-06-04 RCSB 
3MY "Other modification"   2019-04-15 PDBE 
3MY "Modify backbone"      2023-11-03 PDBE 
3MY "Modify PCM"           2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            3MY 
_pdbx_chem_comp_pcm.modified_residue_id                DTY 
_pdbx_chem_comp_pcm.type                               Chlorination 
_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      ? 
# 
