data_6DU
# 
_chem_comp.id                                    6DU 
_chem_comp.name                                  2-bromo-L-phenylalanine 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H10 Br N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-17 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        244.085 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6DU 
_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        5ITF 
_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.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 
6DU O   O   O  0 1 N N N Y N Y -10.538 -38.755 -29.638 -3.615 -0.703 0.054  O    6DU 1  
6DU C   C   C  0 1 N N N Y N Y -10.041 -37.591 -29.371 -3.143 0.409  0.086  C    6DU 2  
6DU CA  CA  C  0 1 N N S Y N N -10.363 -36.919 -28.072 -1.704 0.604  0.489  CA   6DU 3  
6DU N   N   N  0 1 N N N Y Y N -11.781 -36.892 -27.863 -1.239 -0.574 1.233  N    6DU 4  
6DU CB  CB  C  0 1 N N N N N N -9.638  -37.678 -26.974 -0.844 0.788  -0.764 CB   6DU 5  
6DU CG  CG  C  0 1 Y N N N N N -8.190  -38.068 -27.205 0.572  1.105  -0.359 CG   6DU 6  
6DU CD1 CD1 C  0 1 Y N N N N N -7.210  -37.104 -27.089 1.454  0.080  -0.065 CD1  6DU 7  
6DU CD2 CD2 C  0 1 Y N N N N N -7.851  -39.350 -27.512 0.992  2.420  -0.286 CD2  6DU 8  
6DU BR  BR  BR 0 0 N N N N N N -7.739  -35.236 -26.637 0.882  -1.719 -0.172 BRAD 6DU 9  
6DU CE1 CE1 C  0 1 Y N N N N N -5.883  -37.449 -27.286 2.754  0.372  0.307  CE1  6DU 10 
6DU CE2 CE2 C  0 1 Y N N N N N -6.528  -39.690 -27.710 2.294  2.711  0.080  CE2  6DU 11 
6DU CZ  CZ  C  0 1 Y N N N N N -5.548  -38.734 -27.599 3.172  1.688  0.384  CZ   6DU 12 
6DU HA  H4  H  0 1 N N N Y N N -9.974  -35.890 -28.100 -1.620 1.489  1.120  H4   6DU 13 
6DU H   H5  H  0 1 N N N Y Y N -11.982 -36.441 -26.993 -1.307 -1.408 0.669  H5   6DU 14 
6DU H2  H6  H  0 1 N Y N Y Y N -12.218 -36.388 -28.608 -0.297 -0.441 1.570  H6   6DU 15 
6DU H8  H8  H  0 1 N N N N N N -9.666  -37.051 -26.071 -0.857 -0.131 -1.351 H8   6DU 16 
6DU H9  H9  H  0 1 N N N N N N -10.200 -38.606 -26.793 -1.243 1.607  -1.362 H9   6DU 17 
6DU H10 H10 H  0 1 N N N N N N -8.620  -40.104 -27.601 0.304  3.220  -0.515 H10  6DU 18 
6DU H11 H11 H  0 1 N N N N N N -5.112  -36.699 -27.192 3.443  -0.428 0.536  H11  6DU 19 
6DU H12 H12 H  0 1 N N N N N N -6.263  -40.709 -27.952 2.620  3.738  0.141  H12  6DU 20 
6DU H13 H13 H  0 1 N N N N N N -4.513  -38.999 -27.759 4.188  1.915  0.670  H13  6DU 21 
6DU OXT OXT O  0 1 N Y N Y N Y -9.234  -36.940 -30.201 -3.898 1.469  -0.243 OXT  6DU 22 
6DU HXT HXT H  0 1 N Y N Y N Y -9.098  -37.460 -30.984 -4.813 1.293  -0.498 HXT  6DU 23 
# 
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 
6DU O   C   DOUB N N 1  
6DU C   CA  SING N N 2  
6DU CA  N   SING N N 3  
6DU CA  CB  SING N N 4  
6DU CE2 CZ  DOUB Y N 5  
6DU CE2 CD2 SING Y N 6  
6DU CZ  CE1 SING Y N 7  
6DU CD2 CG  DOUB Y N 8  
6DU CE1 CD1 DOUB Y N 9  
6DU CG  CD1 SING Y N 10 
6DU CG  CB  SING N N 11 
6DU CD1 BR  SING N N 12 
6DU CA  HA  SING N N 13 
6DU N   H   SING N N 14 
6DU N   H2  SING N N 15 
6DU CB  H8  SING N N 16 
6DU CB  H9  SING N N 17 
6DU CD2 H10 SING N N 18 
6DU CE1 H11 SING N N 19 
6DU CE2 H12 SING N N 20 
6DU CZ  H13 SING N N 21 
6DU C   OXT SING N N 22 
6DU OXT HXT SING N N 23 
# 
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 
6DU SMILES           ACDLabs              12.01 "O=C(C(N)Cc1c(Br)cccc1)O"                                                                 
6DU InChI            InChI                1.03  "InChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1" 
6DU InChIKey         InChI                1.03  JFVLNTLXEZDFHW-QMMMGPOBSA-N                                                               
6DU SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1ccccc1Br)C(O)=O"                                                              
6DU SMILES           CACTVS               3.385 "N[CH](Cc1ccccc1Br)C(O)=O"                                                                
6DU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)C[C@@H](C(=O)O)N)Br"                                                          
6DU SMILES           "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)CC(C(=O)O)N)Br"                                                               
# 
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 
6DU "SYSTEMATIC NAME" ACDLabs              12.01 2-bromo-L-phenylalanine                            
6DU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-azanyl-3-(2-bromophenyl)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 
6DU "Create component"         2016-03-17 RCSB 
6DU "Initial release"          2016-10-26 RCSB 
6DU "Modify leaving atom flag" 2017-12-06 RCSB 
6DU "Modify backbone"          2023-11-03 PDBE 
# 
