data_ZXG
# 
_chem_comp.id                                    ZXG 
_chem_comp.name                                  "2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenyl hydrogen sulfate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 Br4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-11-05 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        623.934 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZXG 
_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        3PBA 
_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 
ZXG CAA  CAA  C  0 1 N N N 18.251 17.782 9.856  -1.226 1.325  3.197  CAA  ZXG 1  
ZXG CAB  CAB  C  0 1 N N N 16.582 15.930 9.989  -0.809 -1.136 3.321  CAB  ZXG 2  
ZXG OAC  OAC  O  0 1 N N N 19.500 15.806 16.581 3.559  -1.292 -1.275 OAC  ZXG 3  
ZXG OAD  OAD  O  0 1 N N N 19.448 18.269 16.822 5.522  0.102  -1.946 OAD  ZXG 4  
ZXG OAE  OAE  O  0 1 N N N 12.820 20.926 9.089  -4.948 -0.796 -1.436 OAE  ZXG 5  
ZXG OAF  OAF  O  0 1 N N N 18.334 16.846 18.357 3.322  0.649  -2.591 OAF  ZXG 6  
ZXG BRAG BRAG BR 0 0 N N N 15.547 22.328 9.337  -5.645 1.525  0.416  BRAG ZXG 7  
ZXG BRAH BRAH BR 0 0 N N N 11.713 18.076 9.397  -2.658 -2.782 -1.774 BRAH ZXG 8  
ZXG BRAI BRAI BR 0 0 N N N 20.384 17.069 14.543 4.161  -1.517 1.758  BRAI ZXG 9  
ZXG BRAJ BRAJ BR 0 0 N N N 14.590 17.120 15.283 1.961  2.802  -1.204 BRAJ ZXG 10 
ZXG CAK  CAK  C  0 1 Y N N 16.116 19.610 9.938  -3.111 0.637  1.360  CAK  ZXG 11 
ZXG CAL  CAL  C  0 1 Y N N 14.514 17.804 9.965  -1.852 -1.181 0.438  CAL  ZXG 12 
ZXG CAM  CAM  C  0 1 Y N N 18.386 17.189 12.594 1.490  -0.561 1.987  CAM  ZXG 13 
ZXG CAN  CAN  C  0 1 Y N N 16.014 17.215 12.855 0.557  1.250  0.725  CAN  ZXG 14 
ZXG OAO  OAO  O  0 1 N N N 17.444 17.037 16.203 4.032  0.777  -0.249 OAO  ZXG 15 
ZXG CAP  CAP  C  0 1 Y N N 15.108 20.500 9.590  -4.105 0.428  0.422  CAP  ZXG 16 
ZXG CAQ  CAQ  C  0 1 Y N N 13.500 18.696 9.616  -2.840 -1.391 -0.506 CAQ  ZXG 17 
ZXG CAR  CAR  C  0 1 Y N N 18.568 17.122 13.975 2.700  -0.391 1.341  CAR  ZXG 18 
ZXG CAS  CAS  C  0 1 Y N N 16.171 17.146 14.233 1.768  1.432  0.084  CAS  ZXG 19 
ZXG CAT  CAT  C  0 1 Y N N 13.801 20.046 9.429  -3.972 -0.588 -0.513 CAT  ZXG 20 
ZXG CAU  CAU  C  0 1 Y N N 15.820 18.268 10.129 -1.984 -0.164 1.365  CAU  ZXG 21 
ZXG CAV  CAV  C  0 1 Y N N 17.122 17.240 12.027 0.420  0.259  1.679  CAV  ZXG 22 
ZXG CAW  CAW  C  0 1 Y N N 17.440 17.101 14.824 2.842  0.607  0.387  CAW  ZXG 23 
ZXG CAX  CAX  C  0 1 N N N 16.950 17.310 10.504 -0.899 0.071  2.384  CAX  ZXG 24 
ZXG SAY  SAY  S  0 1 N N N 18.669 16.994 16.974 4.171  -0.035 -1.529 SAY  ZXG 25 
ZXG HAA  HAA  H  0 1 N N N 18.509 18.782 10.235 -0.441 1.495  3.934  HAA  ZXG 26 
ZXG HAAA HAAA H  0 0 N N N 19.059 17.077 10.101 -1.290 2.184  2.530  HAAA ZXG 27 
ZXG HAAB HAAB H  0 0 N N N 18.122 17.826 8.765  -2.179 1.189  3.707  HAAB ZXG 28 
ZXG HAB  HAB  H  0 1 N N N 15.645 15.600 10.461 -1.762 -1.272 3.831  HAB  ZXG 29 
ZXG HABA HABA H  0 0 N N N 16.448 15.970 8.898  -0.576 -2.029 2.741  HABA ZXG 30 
ZXG HABB HABB H  0 0 N N N 17.386 15.221 10.235 -0.024 -0.966 4.057  HABB ZXG 31 
ZXG HOAE HOAE H  0 0 N N N 11.992 20.466 9.018  -4.829 -0.296 -2.255 HOAE ZXG 32 
ZXG HOAF HOAF H  0 0 N N N 18.713 16.041 18.691 3.340  0.210  -3.452 HOAF ZXG 33 
ZXG HAK  HAK  H  0 1 N N N 17.130 19.962 10.060 -3.212 1.431  2.085  HAK  ZXG 34 
ZXG HAL  HAL  H  0 1 N N N 14.289 16.757 10.108 -0.971 -1.806 0.444  HAL  ZXG 35 
ZXG HAM  HAM  H  0 1 N N N 19.252 17.201 11.949 1.378  -1.338 2.729  HAM  ZXG 36 
ZXG HAN  HAN  H  0 1 N N N 15.023 17.249 12.428 -0.279 1.892  0.490  HAN  ZXG 37 
# 
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 
ZXG CAA  CAX  SING N N 1  
ZXG CAA  HAA  SING N N 2  
ZXG CAA  HAAA SING N N 3  
ZXG CAA  HAAB SING N N 4  
ZXG CAB  CAX  SING N N 5  
ZXG CAB  HAB  SING N N 6  
ZXG CAB  HABA SING N N 7  
ZXG CAB  HABB SING N N 8  
ZXG OAC  SAY  DOUB N N 9  
ZXG OAD  SAY  DOUB N N 10 
ZXG OAE  CAT  SING N N 11 
ZXG OAE  HOAE SING N N 12 
ZXG SAY  OAF  SING N N 13 
ZXG OAF  HOAF SING N N 14 
ZXG BRAG CAP  SING N N 15 
ZXG BRAH CAQ  SING N N 16 
ZXG CAR  BRAI SING N N 17 
ZXG CAS  BRAJ SING N N 18 
ZXG CAP  CAK  DOUB Y N 19 
ZXG CAK  CAU  SING Y N 20 
ZXG CAK  HAK  SING N N 21 
ZXG CAQ  CAL  SING Y N 22 
ZXG CAL  CAU  DOUB Y N 23 
ZXG CAL  HAL  SING N N 24 
ZXG CAV  CAM  DOUB Y N 25 
ZXG CAM  CAR  SING Y N 26 
ZXG CAM  HAM  SING N N 27 
ZXG CAV  CAN  SING Y N 28 
ZXG CAN  CAS  DOUB Y N 29 
ZXG CAN  HAN  SING N N 30 
ZXG CAW  OAO  SING N N 31 
ZXG OAO  SAY  SING N N 32 
ZXG CAT  CAP  SING Y N 33 
ZXG CAT  CAQ  DOUB Y N 34 
ZXG CAR  CAW  DOUB Y N 35 
ZXG CAS  CAW  SING Y N 36 
ZXG CAU  CAX  SING N N 37 
ZXG CAX  CAV  SING N N 38 
# 
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 
ZXG SMILES           ACDLabs              12.01 "Brc1cc(cc(Br)c1OS(=O)(=O)O)C(c2cc(Br)c(O)c(Br)c2)(C)C"                                                                    
ZXG SMILES_CANONICAL CACTVS               3.370 "CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O[S](O)(=O)=O)c(Br)c2"                                                                
ZXG SMILES           CACTVS               3.370 "CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O[S](O)(=O)=O)c(Br)c2"                                                                
ZXG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)OS(=O)(=O)O)Br"                                                                  
ZXG SMILES           "OpenEye OEToolkits" 1.7.0 "CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)OS(=O)(=O)O)Br"                                                                  
ZXG InChI            InChI                1.03  "InChI=1S/C15H12Br4O5S/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(12(19)6-8)24-25(21,22)23/h3-6,20H,1-2H3,(H,21,22,23)" 
ZXG InChIKey         InChI                1.03  ZFFYEAWOYUGBMP-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 
ZXG "SYSTEMATIC NAME" ACDLabs              12.01 "2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenyl hydrogen sulfate"    
ZXG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxy-phenyl)propan-2-yl]phenyl] hydrogen sulfate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZXG "Create component"     2010-11-05 RCSB 
ZXG "Modify aromatic_flag" 2011-06-04 RCSB 
ZXG "Modify descriptor"    2011-06-04 RCSB 
# 
