data_PBQ
# 
_chem_comp.id                                    PBQ 
_chem_comp.name                                  PENTABROMOPSEUDILIN 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C10 H4 Br5 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-25 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        553.665 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PBQ 
_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        2JHR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PBQ CH   CH   C  0 1 Y N N 22.996 49.667 26.903 22.996 49.667 26.903 CH   PBQ 1  
PBQ CG   CG   C  0 1 Y N N 24.792 49.332 28.470 24.792 49.332 28.470 CG   PBQ 2  
PBQ CD1  CD1  C  0 1 Y N N 25.227 48.893 29.821 25.227 48.893 29.821 CD1  PBQ 3  
PBQ CD2  CD2  C  0 1 Y N N 25.662 49.072 27.404 25.662 49.072 27.404 CD2  PBQ 4  
PBQ CE2  CE2  C  0 1 Y N N 25.201 49.133 26.084 25.201 49.133 26.084 CE2  PBQ 5  
PBQ CR   CR   C  0 1 Y N N 23.436 49.603 28.237 23.436 49.603 28.237 CR   PBQ 6  
PBQ O    O    O  0 1 N N N 22.573 49.783 29.271 22.573 49.783 29.271 O    PBQ 7  
PBQ C3   C3   C  0 1 Y N N 23.867 49.442 25.834 23.867 49.442 25.834 C3   PBQ 8  
PBQ C7   C7   C  0 1 Y N N 24.921 47.705 31.730 24.921 47.705 31.730 C7   PBQ 9  
PBQ C8   C8   C  0 1 Y N N 26.284 47.796 31.507 26.284 47.796 31.507 C8   PBQ 10 
PBQ C9   C9   C  0 1 Y N N 26.474 48.526 30.305 26.474 48.526 30.305 C9   PBQ 11 
PBQ N11  N11  N  0 1 Y N N 24.311 48.357 30.693 24.311 48.357 30.693 N11  PBQ 12 
PBQ BR13 BR13 BR 0 0 N N N 26.389 48.802 24.650 26.389 48.802 24.650 BR13 PBQ 13 
PBQ BR14 BR14 BR 0 0 N N N 21.181 50.048 26.517 21.181 50.048 26.517 BR14 PBQ 14 
PBQ BR17 BR17 BR 0 0 N N N 28.125 48.852 29.461 28.125 48.852 29.461 BR17 PBQ 15 
PBQ BR18 BR18 BR 0 0 N N N 27.634 47.050 32.591 27.634 47.050 32.591 BR18 PBQ 16 
PBQ BR19 BR19 BR 0 0 N N N 23.999 46.861 33.129 23.999 46.861 33.129 BR19 PBQ 17 
PBQ H3   H3   H  0 1 N N N 23.507 49.508 24.818 23.507 49.508 24.818 H3   PBQ 18 
PBQ HD2  HD2  H  0 1 N N N 26.694 48.823 27.602 26.694 48.823 27.601 HD2  PBQ 19 
PBQ H11  H11  H  0 1 N N N 23.320 48.434 30.583 23.320 48.434 30.583 H11  PBQ 20 
PBQ H    H    H  0 1 N N N 23.059 49.825 30.086 23.059 49.825 30.086 H    PBQ 21 
# 
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 
PBQ CH  CR   SING Y N 1  
PBQ CH  C3   DOUB Y N 2  
PBQ CH  BR14 SING N N 3  
PBQ CG  CD1  SING Y N 4  
PBQ CG  CD2  SING Y N 5  
PBQ CG  CR   DOUB Y N 6  
PBQ CD1 C9   DOUB Y N 7  
PBQ CD1 N11  SING Y N 8  
PBQ CD2 CE2  DOUB Y N 9  
PBQ CE2 C3   SING Y N 10 
PBQ CE2 BR13 SING N N 11 
PBQ CR  O    SING N N 12 
PBQ C7  C8   DOUB Y N 13 
PBQ C7  N11  SING Y N 14 
PBQ C7  BR19 SING N N 15 
PBQ C8  C9   SING Y N 16 
PBQ C8  BR18 SING N N 17 
PBQ C9  BR17 SING N N 18 
PBQ C3  H3   SING N N 19 
PBQ CD2 HD2  SING N N 20 
PBQ N11 H11  SING N N 21 
PBQ O   H    SING N N 22 
# 
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 
PBQ SMILES           ACDLabs              10.04 "Brc2c(c1cc(Br)cc(Br)c1O)nc(Br)c2Br"                                             
PBQ SMILES_CANONICAL CACTVS               3.341 "Oc1c(Br)cc(Br)cc1c2[nH]c(Br)c(Br)c2Br"                                          
PBQ SMILES           CACTVS               3.341 "Oc1c(Br)cc(Br)cc1c2[nH]c(Br)c(Br)c2Br"                                          
PBQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1c2c(c(c([nH]2)Br)Br)Br)O)Br)Br"                                      
PBQ SMILES           "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1c2c(c(c([nH]2)Br)Br)Br)O)Br)Br"                                      
PBQ InChI            InChI                1.03  "InChI=1S/C10H4Br5NO/c11-3-1-4(9(17)5(12)2-3)8-6(13)7(14)10(15)16-8/h1-2,16-17H" 
PBQ InChIKey         InChI                1.03  LXMNWKJHYOZUQL-UHFFFAOYSA-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 
PBQ "SYSTEMATIC NAME" ACDLabs              10.04 "2,4-dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol" 
PBQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,4-dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PBQ "Create component"     2008-03-25 EBI  
PBQ "Modify aromatic_flag" 2011-06-04 RCSB 
PBQ "Modify descriptor"    2011-06-04 RCSB 
# 
