data_PBX
# 
_chem_comp.id                                    PBX 
_chem_comp.name                                  4-bromobenzene-1,2,3-triol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 Br O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-30 
_chem_comp.pdbx_modified_date                    2013-07-19 
_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                        205.006 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PBX 
_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        4G6W 
_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 
PBX BR BR BR 0 0 N N N 35.781 -2.115 27.322 2.259  0.106  0.003  BR PBX 1  
PBX C4 C4 C  0 1 Y N N 34.068 -1.384 27.129 0.382  0.333  -0.007 C4 PBX 2  
PBX C3 C3 C  0 1 Y N N 33.035 -2.269 27.274 -0.450 -0.777 -0.027 C3 PBX 3  
PBX O3 O3 O  0 1 N N N 33.355 -3.567 27.527 0.084  -2.028 -0.039 O3 PBX 4  
PBX C2 C2 C  0 1 Y N N 31.729 -1.838 27.167 -1.830 -0.609 -0.034 C2 PBX 5  
PBX O2 O2 O  0 1 N N N 30.696 -2.729 27.318 -2.649 -1.696 -0.053 O2 PBX 6  
PBX C1 C1 C  0 1 Y N N 31.502 -0.495 26.908 -2.370 0.671  -0.021 C1 PBX 7  
PBX O1 O1 O  0 1 N N N 30.232 -0.035 26.793 -3.720 0.840  -0.027 O1 PBX 8  
PBX C6 C6 C  0 1 Y N N 32.560 0.404  26.768 -1.533 1.775  -0.001 C6 PBX 9  
PBX C5 C5 C  0 1 Y N N 33.866 -0.041 26.878 -0.161 1.605  0.011  C5 PBX 10 
PBX H1 H1 H  0 1 N N N 32.559 -4.080 27.607 0.232  -2.401 0.841  H1 PBX 11 
PBX H2 H2 H  0 1 N N N 31.047 -3.595 27.489 -2.892 -2.021 0.825  H2 PBX 12 
PBX H3 H3 H  0 1 N N N 29.622 -0.754 26.911 -4.116 0.877  0.855  H3 PBX 13 
PBX H4 H4 H  0 1 N N N 32.360 1.447  26.574 -1.952 2.770  0.013  H4 PBX 14 
PBX H5 H5 H  0 1 N N N 34.699 0.639  26.771 0.489  2.467  0.027  H5 PBX 15 
# 
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 
PBX C6 C5 DOUB Y N 1  
PBX C6 C1 SING Y N 2  
PBX O1 C1 SING N N 3  
PBX C5 C4 SING Y N 4  
PBX C1 C2 DOUB Y N 5  
PBX C4 C3 DOUB Y N 6  
PBX C4 BR SING N N 7  
PBX C2 C3 SING Y N 8  
PBX C2 O2 SING N N 9  
PBX C3 O3 SING N N 10 
PBX O3 H1 SING N N 11 
PBX O2 H2 SING N N 12 
PBX O1 H3 SING N N 13 
PBX C6 H4 SING N N 14 
PBX C5 H5 SING N N 15 
# 
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 
PBX SMILES           ACDLabs              12.01 "Brc1ccc(O)c(O)c1O"                                    
PBX InChI            InChI                1.03  "InChI=1S/C6H5BrO3/c7-3-1-2-4(8)6(10)5(3)9/h1-2,8-10H" 
PBX InChIKey         InChI                1.03  TYRFQQZIVRBJAK-UHFFFAOYSA-N                            
PBX SMILES_CANONICAL CACTVS               3.370 "Oc1ccc(Br)c(O)c1O"                                    
PBX SMILES           CACTVS               3.370 "Oc1ccc(Br)c(O)c1O"                                    
PBX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1O)O)O)Br"                                  
PBX SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1O)O)O)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 
PBX "SYSTEMATIC NAME" ACDLabs              12.01 4-bromobenzene-1,2,3-triol    
PBX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-bromanylbenzene-1,2,3-triol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PBX "Create component" 2012-07-30 RCSB 
PBX "Initial release"  2013-07-24 RCSB 
#