data_H3P
# 
_chem_comp.id                                    H3P 
_chem_comp.name                                  "2,2'-methanediylbis(3,4,6-trichlorophenol)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H6 Cl6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-04 
_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                        406.904 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H3P 
_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        3ETE 
_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 
H3P OAA  OAA  O  0 1 N N N 41.272 53.199 128.406 -0.569 -2.525 -0.573 OAA  DRG 1  
H3P CAP  CAP  C  0 1 Y N N 40.520 54.239 128.862 -1.433 -1.512 -0.296 CAP  DRG 2  
H3P CAL  CAL  C  0 1 Y N N 39.175 54.300 128.526 -2.540 -1.743 0.509  CAL  DRG 3  
H3P CLAC CLAC CL 0 0 N N N 38.467 53.140 127.478 -2.822 -3.326 1.164  CLAC DRG 4  
H3P CAI  CAI  C  0 1 Y N N 38.398 55.366 129.032 -3.416 -0.712 0.789  CAI  DRG 5  
H3P CAN  CAN  C  0 1 Y N N 38.967 56.310 129.837 -3.191 0.550  0.268  CAN  DRG 6  
H3P CLAE CLAE CL 0 0 N N N 37.949 57.511 130.578 -4.293 1.844  0.621  CLAE DRG 7  
H3P CAR  CAR  C  0 1 Y N N 40.333 56.247 130.157 -2.088 0.782  -0.536 CAR  DRG 8  
H3P CLAG CLAG CL 0 0 N N N 41.125 57.498 131.019 -1.808 2.366  -1.189 CLAG DRG 9  
H3P CAT  CAT  C  0 1 Y N N 41.116 55.195 129.668 -1.206 -0.246 -0.814 CAT  DRG 10 
H3P CAK  CAK  C  0 1 N N N 42.586 55.103 130.062 -0.001 0.008  -1.683 CAK  DRG 11 
H3P CAU  CAU  C  0 1 Y N N 42.807 53.804 130.837 1.204  0.254  -0.813 CAU  DRG 12 
H3P CAS  CAS  C  0 1 Y N N 42.374 53.690 132.166 2.079  -0.780 -0.535 CAS  DRG 13 
H3P CLAH CLAH CL 0 0 N N N 41.716 55.070 132.961 1.789  -2.362 -1.189 CLAH DRG 14 
H3P CAO  CAO  C  0 1 Y N N 42.519 52.484 132.840 3.187  -0.554 0.264  CAO  DRG 15 
H3P CLAF CLAF CL 0 0 N N N 42.015 52.364 134.492 4.285  -1.854 0.612  CLAF DRG 16 
H3P CAJ  CAJ  C  0 1 Y N N 43.087 51.382 132.210 3.421  0.705  0.786  CAJ  DRG 17 
H3P CAM  CAM  C  0 1 Y N N 43.533 51.491 130.907 2.548  1.741  0.512  CAM  DRG 18 
H3P CLAD CLAD CL 0 0 N N N 44.238 50.142 130.097 2.841  3.322  1.167  CLAD DRG 19 
H3P CAQ  CAQ  C  0 1 Y N N 43.394 52.717 130.227 1.439  1.518  -0.294 CAQ  DRG 20 
H3P OAB  OAB  O  0 1 N N N 43.887 52.846 128.971 0.583  2.537  -0.571 OAB  DRG 21 
H3P HOAA HOAA H  0 0 N N N 41.447 53.316 127.480 0.100  -2.669 0.111  HOAA DRG 22 
H3P HAI  HAI  H  0 1 N N N 37.350 55.434 128.781 -4.278 -0.891 1.415  HAI  DRG 23 
H3P HAK  HAK  H  0 1 N N N 43.213 55.107 129.158 0.179  -0.860 -2.317 HAK  DRG 24 
H3P HAKA HAKA H  0 0 N N N 42.859 55.964 130.690 -0.182 0.883  -2.308 HAKA DRG 25 
H3P HAJ  HAJ  H  0 1 N N N 43.179 50.444 132.738 4.286  0.879  1.409  HAJ  DRG 26 
H3P HOAB HOAB H  0 0 N N N 43.169 52.876 128.350 -0.084 2.687  0.113  HOAB DRG 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 
H3P OAA  CAP  SING N N 1  
H3P OAA  HOAA SING N N 2  
H3P CAL  CAP  DOUB Y N 3  
H3P CAP  CAT  SING Y N 4  
H3P CLAC CAL  SING N N 5  
H3P CAL  CAI  SING Y N 6  
H3P CAI  CAN  DOUB Y N 7  
H3P CAI  HAI  SING N N 8  
H3P CAN  CAR  SING Y N 9  
H3P CAN  CLAE SING N N 10 
H3P CAT  CAR  DOUB Y N 11 
H3P CAR  CLAG SING N N 12 
H3P CAT  CAK  SING N N 13 
H3P CAK  CAU  SING N N 14 
H3P CAK  HAK  SING N N 15 
H3P CAK  HAKA SING N N 16 
H3P CAQ  CAU  DOUB Y N 17 
H3P CAU  CAS  SING Y N 18 
H3P CAS  CAO  DOUB Y N 19 
H3P CAS  CLAH SING N N 20 
H3P CAJ  CAO  SING Y N 21 
H3P CAO  CLAF SING N N 22 
H3P CAM  CAJ  DOUB Y N 23 
H3P CAJ  HAJ  SING N N 24 
H3P CLAD CAM  SING N N 25 
H3P CAQ  CAM  SING Y N 26 
H3P OAB  CAQ  SING N N 27 
H3P OAB  HOAB SING N N 28 
# 
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 
H3P SMILES           ACDLabs              10.04 "Clc1c(c(O)c(Cl)cc1Cl)Cc2c(O)c(Cl)cc(Cl)c2Cl"                                                    
H3P SMILES_CANONICAL CACTVS               3.341 "Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl"                                                    
H3P SMILES           CACTVS               3.341 "Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl"                                                    
H3P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl"                                                  
H3P SMILES           "OpenEye OEToolkits" 1.5.0 "c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl"                                                  
H3P InChI            InChI                1.03  "InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2" 
H3P InChIKey         InChI                1.03  ACGUYXCXAPNIKK-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 
H3P "SYSTEMATIC NAME" ACDLabs              10.04 "2,2'-methanediylbis(3,4,6-trichlorophenol)"                         
H3P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxy-phenyl)methyl]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 
H3P "Create component"     2008-11-04 RCSB 
H3P "Modify aromatic_flag" 2011-06-04 RCSB 
H3P "Modify descriptor"    2011-06-04 RCSB 
# 
