data_PBB
# 
_chem_comp.id                                    PBB 
_chem_comp.name                                  "S-(4-BROMOBENZYL)CYSTEINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H12 Br N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        290.177 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     PBB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1AQV 
_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 
PBB CA  CA  C  0 1 N N R 24.812 -4.940  6.705 0.186  0.656  4.633  CA  PBB 1  
PBB C   C   C  0 1 N N N 25.276 -4.375  5.361 -0.091 0.111  6.011  C   PBB 2  
PBB O   O   O  0 1 N N N 24.459 -4.090  4.483 0.742  -0.556 6.576  O   PBB 3  
PBB OXT OXT O  0 1 N Y N 26.581 -4.365  5.154 -1.264 0.368  6.610  OXT PBB 4  
PBB N   N   N  0 1 N N N 23.472 -4.409  6.986 1.628  0.891  4.482  N   PBB 5  
PBB CB  CB  C  0 1 N N N 24.725 -6.488  6.439 -0.279 -0.353 3.582  CB  PBB 6  
PBB SG  SG  S  0 1 N N N 23.976 -7.461  7.792 0.055  0.301  1.924  SG  PBB 7  
PBB BR  BR  BR 0 0 N N N 28.370 -11.083 3.781 0.147  0.293  -5.055 BR  PBB 8  
PBB C1  C1  C  0 1 Y N N 26.135 -8.906  7.330 -0.401 -0.731 -0.546 C1  PBB 9  
PBB C2  C2  C  0 1 Y N N 27.407 -8.473  6.932 0.761  -1.093 -1.200 C2  PBB 10 
PBB C3  C3  C  0 1 Y N N 28.077 -9.115  5.880 0.924  -0.788 -2.539 C3  PBB 11 
PBB C4  C4  C  0 1 Y N N 27.495 -10.200 5.206 -0.075 -0.122 -3.224 C4  PBB 12 
PBB C5  C5  C  0 1 Y N N 26.232 -10.641 5.594 -1.238 0.239  -2.569 C5  PBB 13 
PBB C6  C6  C  0 1 Y N N 25.570 -9.998  6.641 -1.403 -0.070 -1.232 C6  PBB 14 
PBB C7  C7  C  0 1 N N N 25.419 -8.282  8.381 -0.579 -1.063 0.912  C7  PBB 15 
PBB HA  HA  H  0 1 N N N 25.477 -4.686  7.562 -0.351 1.594  4.499  HA  PBB 16 
PBB HXT HXT H  0 1 N Y N 26.869 -4.014  4.319 -1.443 0.018  7.494  HXT PBB 17 
PBB H   1HN H  0 1 N N N 22.839 -4.418  6.251 2.083  0.000  4.614  H   PBB 18 
PBB H2  2HN H  0 1 N Y N 22.809 -4.592  6.232 1.779  1.154  3.519  H2  PBB 19 
PBB HB2 1HB H  0 1 N N N 24.189 -6.684  5.480 0.258  -1.292 3.717  HB2 PBB 20 
PBB HB3 2HB H  0 1 N N N 25.732 -6.892  6.185 -1.349 -0.528 3.695  HB3 PBB 21 
PBB HC2 H2  H  0 1 N N N 27.883 -7.623  7.449 1.542  -1.613 -0.666 HC2 PBB 22 
PBB H3  H3  H  0 1 N N N 29.077 -8.761  5.578 1.833  -1.071 -3.050 H3  PBB 23 
PBB H5  H5  H  0 1 N N N 25.759 -11.492 5.076 -2.019 0.760  -3.103 H5  PBB 24 
PBB H6  H6  H  0 1 N N N 24.571 -10.363 6.932 -2.312 0.212  -0.720 H6  PBB 25 
PBB H71 1H7 H  0 1 N N N 26.071 -7.589  8.961 -0.030 -1.975 1.147  H71 PBB 26 
PBB H72 2H7 H  0 1 N N N 25.171 -9.007  9.190 -1.638 -1.211 1.125  H72 PBB 27 
# 
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 
PBB CA  C   SING N N 1  
PBB CA  N   SING N N 2  
PBB CA  CB  SING N N 3  
PBB CA  HA  SING N N 4  
PBB C   O   DOUB N N 5  
PBB C   OXT SING N N 6  
PBB OXT HXT SING N N 7  
PBB N   H   SING N N 8  
PBB N   H2  SING N N 9  
PBB CB  SG  SING N N 10 
PBB CB  HB2 SING N N 11 
PBB CB  HB3 SING N N 12 
PBB SG  C7  SING N N 13 
PBB BR  C4  SING N N 14 
PBB C1  C2  DOUB Y N 15 
PBB C1  C6  SING Y N 16 
PBB C1  C7  SING N N 17 
PBB C2  C3  SING Y N 18 
PBB C2  HC2 SING N N 19 
PBB C3  C4  DOUB Y N 20 
PBB C3  H3  SING N N 21 
PBB C4  C5  SING Y N 22 
PBB C5  C6  DOUB Y N 23 
PBB C5  H5  SING N N 24 
PBB C6  H6  SING N N 25 
PBB C7  H71 SING N N 26 
PBB C7  H72 SING N N 27 
# 
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 
PBB SMILES           ACDLabs              10.04 "Brc1ccc(cc1)CSCC(C(=O)O)N"                                                                               
PBB InChI            InChI                1.02b "InChI=1/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1/f/h13H" 
PBB InChIKey         InChI                1.02b QZGWXEMBSFZEBK-IIRYSFAPDV                                                                                 
PBB SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CSCc1ccc(Br)cc1)C(O)=O"                                                                          
PBB SMILES           CACTVS               3.341 "N[CH](CSCc1ccc(Br)cc1)C(O)=O"                                                                            
PBB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CSC[C@@H](C(=O)O)N)Br"                                                                          
PBB SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CSCC(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 
PBB "SYSTEMATIC NAME" ACDLabs              10.04 "S-(4-bromobenzyl)-L-cysteine"                                 
PBB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid" 
# 
