data_43F
# 
_chem_comp.id                                    43F 
_chem_comp.name                                  "2,4-DICHLORO-1-[4-(CHLOROMETHYL)-2-METHOXYPHENOXY]BENZENE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H11 Cl3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-12-12 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        317.595 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     43F 
_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        4AC2 
_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 
43F C1   C1   C  0 1 Y N N -0.182 -0.537 24.759 0.907  -0.608 -0.419 C1   43F 1  
43F C2   C2   C  0 1 Y N N -0.869 -0.276 23.580 1.481  -0.211 0.785  C2   43F 2  
43F C3   C3   C  0 1 Y N N -0.178 -0.238 22.398 2.712  0.424  0.785  C3   43F 3  
43F C4   C4   C  0 1 Y N N 1.197  -0.457 22.430 3.367  0.663  -0.409 C4   43F 4  
43F C5   C5   C  0 1 Y N N 1.894  -0.716 23.604 2.797  0.269  -1.604 C5   43F 5  
43F C6   C6   C  0 1 Y N N 1.189  -0.762 24.786 1.569  -0.366 -1.612 C6   43F 6  
43F O7   O7   O  0 1 N N N -0.871 -0.573 25.918 -0.299 -1.237 -0.424 O7   43F 7  
43F C8   C8   C  0 1 Y N N -0.275 0.177  26.890 -1.418 -0.471 -0.329 C8   43F 8  
43F C9   C9   C  0 1 Y N N -0.521 -0.161 28.210 -2.664 -1.073 -0.207 C9   43F 9  
43F C10  C10  C  0 1 Y N N 0.050  0.548  29.245 -3.800 -0.293 -0.110 C10  43F 10 
43F C11  C11  C  0 1 Y N N 0.874  1.618  28.972 -3.697 1.087  -0.135 C11  43F 11 
43F C12  C12  C  0 1 Y N N 1.142  1.973  27.652 -2.457 1.688  -0.257 C12  43F 12 
43F C13  C13  C  0 1 Y N N 0.563  1.253  26.606 -1.317 0.912  -0.347 C13  43F 13 
43F C14  C14  C  0 1 N N N 1.966  -0.409 21.149 4.706  1.355  -0.407 C14  43F 14 
43F CL1  CL1  CL 0 0 N N N 3.125  0.914  21.288 6.018  0.125  -0.280 CL1  43F 15 
43F CL2  CL2  CL 0 0 N N N 1.543  2.458  30.326 -5.126 2.065  -0.014 CL2  43F 16 
43F CL3  CL3  CL 0 0 N N N -1.543 -1.489 28.598 -2.793 -2.804 -0.176 CL3  43F 17 
43F O18  O18  O  0 1 N N N -2.215 -0.057 23.582 0.835  -0.445 1.959  O18  43F 18 
43F CAA  CAA  C  0 1 N N N -2.725 -0.097 22.246 1.485  -0.010 3.155  CAA  43F 19 
43F H6   H6   H  0 1 N N N 1.693  -0.969 25.718 1.125  -0.673 -2.547 H6   43F 20 
43F H3   H3   H  0 1 N N N -0.686 -0.043 21.465 3.160  0.734  1.718  H3   43F 21 
43F H5   H5   H  0 1 N N N 2.962  -0.877 23.590 3.312  0.457  -2.535 H5   43F 22 
43F H141 H141 H  0 0 N N N 2.496  -1.360 20.991 4.825  1.919  -1.332 H141 43F 23 
43F H142 H142 H  0 0 N N N 1.284  -0.226 20.306 4.762  2.035  0.444  H142 43F 24 
43F H13  H13  H  0 1 N N N 0.764  1.529  25.581 -0.349 1.382  -0.437 H13  43F 25 
43F H10  H10  H  0 1 N N N -0.148 0.265  30.268 -4.769 -0.760 -0.015 H10  43F 26 
43F H12  H12  H  0 1 N N N 1.797  2.805  27.438 -2.379 2.765  -0.276 H12  43F 27 
43F HAA1 HAA1 H  0 0 N N N -3.810 0.081  22.262 0.864  -0.258 4.016  HAA1 43F 28 
43F HAA2 HAA2 H  0 0 N N N -2.235 0.682  21.643 2.449  -0.509 3.247  HAA2 43F 29 
43F HAA3 HAA3 H  0 0 N N N -2.522 -1.084 21.805 1.636  1.069  3.115  HAA3 43F 30 
# 
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 
43F C1  C2   SING Y N 1  
43F C1  C6   DOUB Y N 2  
43F C1  O7   SING N N 3  
43F C2  C3   DOUB Y N 4  
43F C2  O18  SING N N 5  
43F C3  C4   SING Y N 6  
43F C4  C5   DOUB Y N 7  
43F C4  C14  SING N N 8  
43F C5  C6   SING Y N 9  
43F O7  C8   SING N N 10 
43F C8  C9   SING Y N 11 
43F C8  C13  DOUB Y N 12 
43F C9  C10  DOUB Y N 13 
43F C9  CL3  SING N N 14 
43F C10 C11  SING Y N 15 
43F C11 C12  DOUB Y N 16 
43F C11 CL2  SING N N 17 
43F C12 C13  SING Y N 18 
43F C14 CL1  SING N N 19 
43F O18 CAA  SING N N 20 
43F C6  H6   SING N N 21 
43F C3  H3   SING N N 22 
43F C5  H5   SING N N 23 
43F C14 H141 SING N N 24 
43F C14 H142 SING N N 25 
43F C13 H13  SING N N 26 
43F C10 H10  SING N N 27 
43F C12 H12  SING N N 28 
43F CAA HAA1 SING N N 29 
43F CAA HAA2 SING N N 30 
43F CAA HAA3 SING N N 31 
# 
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 
43F SMILES           ACDLabs              12.01 "Clc2cc(Cl)ccc2Oc1ccc(cc1OC)CCl"                                                            
43F InChI            InChI                1.03  "InChI=1S/C14H11Cl3O2/c1-18-14-6-9(8-15)2-4-13(14)19-12-5-3-10(16)7-11(12)17/h2-7H,8H2,1H3" 
43F InChIKey         InChI                1.03  KGFZDWAEBKKPMK-UHFFFAOYSA-N                                                                 
43F SMILES_CANONICAL CACTVS               3.385 "COc1cc(CCl)ccc1Oc2ccc(Cl)cc2Cl"                                                            
43F SMILES           CACTVS               3.385 "COc1cc(CCl)ccc1Oc2ccc(Cl)cc2Cl"                                                            
43F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1cc(ccc1Oc2ccc(cc2Cl)Cl)CCl"                                                            
43F SMILES           "OpenEye OEToolkits" 1.9.2 "COc1cc(ccc1Oc2ccc(cc2Cl)Cl)CCl"                                                            
# 
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 
43F "SYSTEMATIC NAME" ACDLabs              12.01 "2,4-dichloro-1-[4-(chloromethyl)-2-methoxyphenoxy]benzene (non-preferred name)" 
43F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,4-bis(chloranyl)-1-[4-(chloromethyl)-2-methoxy-phenoxy]benzene"               
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
43F "Create component"  2011-12-12 EBI  
43F "Initial release"   2012-09-21 RCSB 
43F "Modify descriptor" 2014-09-05 RCSB 
# 
