data_XDH
# 
_chem_comp.id                                    XDH 
_chem_comp.name                                  "4,4'-propane-2,2-diylbis(2,6-dichlorophenol)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 Cl4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-09-10 
_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                        366.067 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XDH 
_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        3OSI 
_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 
XDH CAA  CAA  C  0 1 N N N 15.744 16.329 9.858  0.150  1.358  2.714  CAA  XDH 1  
XDH CAB  CAB  C  0 1 N N N 17.278 18.190 9.852  -0.134 -1.122 2.823  CAB  XDH 2  
XDH OAC  OAC  O  0 1 N N N 16.751 17.180 16.015 -4.569 0.456  -1.381 OAC  XDH 3  
XDH OAD  OAD  O  0 1 N N N 11.755 21.177 9.151  4.575  -0.593 -1.342 OAD  XDH 4  
XDH CLAE CLAE CL 0 0 N N N 13.928 17.324 15.200 -4.714 -1.712 0.624  CLAE XDH 5  
XDH CLAF CLAF CL 0 0 N N N 19.261 17.256 14.482 -2.502 2.480  -1.990 CLAF XDH 6  
XDH CLAG CLAG CL 0 0 N N N 14.381 22.488 9.695  4.761  1.694  0.521  CLAG XDH 7  
XDH CLAH CLAH CL 0 0 N N N 10.941 18.388 9.116  2.450  -2.581 -1.860 CLAH XDH 8  
XDH CAI  CAI  C  0 1 Y N N 15.105 17.498 12.763 -2.268 -0.700 1.193  CAI  XDH 9  
XDH CAJ  CAJ  C  0 1 Y N N 17.492 17.477 12.440 -1.289 1.155  0.035  CAJ  XDH 10 
XDH CAK  CAK  C  0 1 Y N N 15.089 19.940 10.067 2.296  0.769  1.149  CAK  XDH 11 
XDH CAL  CAL  C  0 1 Y N N 13.596 18.069 9.814  1.276  -1.129 0.100  CAL  XDH 12 
XDH CAM  CAM  C  0 1 Y N N 16.574 17.306 14.656 -3.464 0.364  -0.593 CAM  XDH 13 
XDH CAN  CAN  C  0 1 Y N N 12.789 20.316 9.458  3.473  -0.432 -0.562 CAN  XDH 14 
XDH CAO  CAO  C  0 1 Y N N 15.290 17.381 14.134 -3.393 -0.609 0.394  CAO  XDH 15 
XDH CAP  CAP  C  0 1 Y N N 17.675 17.353 13.812 -2.411 1.251  -0.767 CAP  XDH 16 
XDH CAQ  CAQ  C  0 1 Y N N 14.058 20.802 9.744  3.419  0.605  0.360  CAQ  XDH 17 
XDH CAR  CAR  C  0 1 Y N N 12.550 18.948 9.490  2.394  -1.295 -0.695 CAR  XDH 18 
XDH CAS  CAS  C  0 1 Y N N 16.206 17.550 11.916 -1.218 0.181  1.013  CAS  XDH 19 
XDH CAT  CAT  C  0 1 Y N N 14.864 18.572 10.105 1.227  -0.099 1.021  CAT  XDH 20 
XDH CAU  CAU  C  0 1 N N N 16.010 17.671 10.442 0.006  0.079  1.886  CAU  XDH 21 
XDH HAA  HAA  H  0 1 N N N 14.812 15.924 10.278 1.035  1.285  3.345  HAA  XDH 22 
XDH HAAA HAAA H  0 0 N N N 15.646 16.417 8.766  0.250  2.214  2.046  HAAA XDH 23 
XDH HAAB HAAB H  0 0 N N N 16.578 15.653 10.098 -0.733 1.487  3.340  HAAB XDH 24 
XDH HAB  HAB  H  0 1 N N N 17.497 19.184 10.269 -1.017 -0.993 3.450  HAB  XDH 25 
XDH HABA HABA H  0 0 N N N 18.102 17.502 10.092 -0.236 -2.033 2.234  HABA XDH 26 
XDH HABB HABB H  0 0 N N N 17.170 18.266 8.760  0.752  -1.195 3.455  HABB XDH 27 
XDH HOAC HOAC H  0 0 N N N 15.904 17.163 16.445 -5.254 1.041  -1.031 HOAC XDH 28 
XDH HOAD HOAD H  0 0 N N N 12.072 22.072 9.169  4.540  -0.104 -2.176 HOAD XDH 29 
XDH HAI  HAI  H  0 1 N N N 14.106 17.549 12.355 -2.212 -1.457 1.961  HAI  XDH 30 
XDH HAJ  HAJ  H  0 1 N N N 18.347 17.517 11.782 -0.469 1.845  -0.100 HAJ  XDH 31 
XDH HAK  HAK  H  0 1 N N N 16.070 20.332 10.290 2.255  1.572  1.869  HAK  XDH 32 
XDH HAL  HAL  H  0 1 N N N 13.419 17.004 9.838  0.440  -1.806 0.003  HAL  XDH 33 
# 
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 
XDH CAA  CAU  SING N N 1  
XDH CAA  HAA  SING N N 2  
XDH CAA  HAAA SING N N 3  
XDH CAA  HAAB SING N N 4  
XDH CAB  CAU  SING N N 5  
XDH CAB  HAB  SING N N 6  
XDH CAB  HABA SING N N 7  
XDH CAB  HABB SING N N 8  
XDH CAM  OAC  SING N N 9  
XDH OAC  HOAC SING N N 10 
XDH OAD  CAN  SING N N 11 
XDH OAD  HOAD SING N N 12 
XDH CAO  CLAE SING N N 13 
XDH CAP  CLAF SING N N 14 
XDH CLAG CAQ  SING N N 15 
XDH CLAH CAR  SING N N 16 
XDH CAS  CAI  DOUB Y N 17 
XDH CAI  CAO  SING Y N 18 
XDH CAI  HAI  SING N N 19 
XDH CAS  CAJ  SING Y N 20 
XDH CAJ  CAP  DOUB Y N 21 
XDH CAJ  HAJ  SING N N 22 
XDH CAQ  CAK  DOUB Y N 23 
XDH CAK  CAT  SING Y N 24 
XDH CAK  HAK  SING N N 25 
XDH CAR  CAL  SING Y N 26 
XDH CAL  CAT  DOUB Y N 27 
XDH CAL  HAL  SING N N 28 
XDH CAP  CAM  SING Y N 29 
XDH CAO  CAM  DOUB Y N 30 
XDH CAN  CAR  DOUB Y N 31 
XDH CAN  CAQ  SING Y N 32 
XDH CAU  CAS  SING N N 33 
XDH CAT  CAU  SING N N 34 
# 
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 
XDH SMILES           ACDLabs              12.01 "Clc1cc(cc(Cl)c1O)C(c2cc(Cl)c(O)c(Cl)c2)(C)C"                                                       
XDH SMILES_CANONICAL CACTVS               3.370 "CC(C)(c1cc(Cl)c(O)c(Cl)c1)c2cc(Cl)c(O)c(Cl)c2"                                                     
XDH SMILES           CACTVS               3.370 "CC(C)(c1cc(Cl)c(O)c(Cl)c1)c2cc(Cl)c(O)c(Cl)c2"                                                     
XDH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(c1cc(c(c(c1)Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl"                                                     
XDH SMILES           "OpenEye OEToolkits" 1.7.0 "CC(C)(c1cc(c(c(c1)Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl"                                                     
XDH InChI            InChI                1.03  "InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3" 
XDH InChIKey         InChI                1.03  KYPYTERUKNKOLP-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 
XDH "SYSTEMATIC NAME" ACDLabs              12.01 "4,4'-propane-2,2-diylbis(2,6-dichlorophenol)"                        
XDH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxy-phenyl)propan-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 
XDH "Create component"     2010-09-10 RCSB 
XDH "Modify aromatic_flag" 2011-06-04 RCSB 
XDH "Modify descriptor"    2011-06-04 RCSB 
# 
