data_NE2
# 
_chem_comp.id                                    NE2 
_chem_comp.name                                  "3,3',4',5-TETRACHLOROBIPHENYL-4-OL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H6 Cl4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        307.987 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NE2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2GAB 
_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 
NE2 CL17 CL17 CL 0 0 N N N 1.873  41.272 29.965 -4.028 1.686  0.957  CL17 NE2 1  
NE2 C9   C9   C  0 1 Y N N 0.782  42.298 29.113 -2.986 0.470  0.288  C9   NE2 2  
NE2 C8   C8   C  0 1 Y N N 0.801  42.308 27.713 -1.614 0.621  0.359  C8   NE2 3  
NE2 C10  C10  C  0 1 Y N N -0.099 43.088 29.827 -3.530 -0.654 -0.312 C10  NE2 4  
NE2 CL16 CL16 CL 0 0 N N N -0.136 43.087 31.601 -5.254 -0.842 -0.392 CL16 NE2 5  
NE2 C11  C11  C  0 1 Y N N -0.961 43.886 29.150 -2.704 -1.628 -0.846 C11  NE2 6  
NE2 C12  C12  C  0 1 Y N N -0.944 43.898 27.751 -1.333 -1.483 -0.785 C12  NE2 7  
NE2 C7   C7   C  0 1 Y N N -0.062 43.110 26.980 -0.780 -0.354 -0.184 C7   NE2 8  
NE2 C3   C3   C  0 1 Y N N -0.043 43.120 25.564 0.694  -0.194 -0.116 C3   NE2 9  
NE2 C2   C2   C  0 1 Y N N -0.252 44.289 24.789 1.504  -1.295 0.157  C2   NE2 10 
NE2 C4   C4   C  0 1 Y N N 0.187  41.962 24.835 1.270  1.058  -0.324 C4   NE2 11 
NE2 C5   C5   C  0 1 Y N N 0.207  41.973 23.438 2.641  1.204  -0.260 C5   NE2 12 
NE2 CL14 CL14 CL 0 0 N N N 0.510  40.501 22.590 3.360  2.763  -0.519 CL14 NE2 13 
NE2 C6   C6   C  0 1 Y N N -0.004 43.141 22.718 3.446  0.105  0.012  C6   NE2 14 
NE2 O15  O15  O  0 1 N N N 0.015  43.152 21.338 4.796  0.252  0.075  O15  NE2 15 
NE2 C1   C1   C  0 1 Y N N -0.234 44.298 23.391 2.874  -1.144 0.215  C1   NE2 16 
NE2 CL13 CL13 CL 0 0 N N N -0.512 45.784 22.485 3.884  -2.515 0.554  CL13 NE2 17 
NE2 H8   H8   H  0 1 N N N 1.504  41.676 27.191 -1.190 1.497  0.827  H8   NE2 18 
NE2 H11  H11  H  0 1 N N N -1.658 44.510 29.689 -3.133 -2.502 -1.312 H11  NE2 19 
NE2 H12  H12  H  0 1 N N N -1.640 44.542 27.235 -0.690 -2.243 -1.203 H12  NE2 20 
NE2 H2   H2   H  0 1 N N N -0.434 45.220 25.305 1.059  -2.266 0.319  H2   NE2 21 
NE2 H4   H4   H  0 1 N N N 0.354  41.032 25.359 0.645  1.912  -0.535 H4   NE2 22 
NE2 HO15 HO15 H  0 0 N N N -0.876 43.155 21.009 5.012  0.461  0.994  HO15 NE2 23 
# 
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 
NE2 CL17 C9   SING N N 1  
NE2 C9   C8   SING Y N 2  
NE2 C9   C10  DOUB Y N 3  
NE2 C8   C7   DOUB Y N 4  
NE2 C8   H8   SING N N 5  
NE2 C10  CL16 SING N N 6  
NE2 C10  C11  SING Y N 7  
NE2 C11  C12  DOUB Y N 8  
NE2 C11  H11  SING N N 9  
NE2 C12  C7   SING Y N 10 
NE2 C12  H12  SING N N 11 
NE2 C7   C3   SING N N 12 
NE2 C3   C2   SING Y N 13 
NE2 C3   C4   DOUB Y N 14 
NE2 C2   C1   DOUB Y N 15 
NE2 C2   H2   SING N N 16 
NE2 C4   C5   SING Y N 17 
NE2 C4   H4   SING N N 18 
NE2 C5   CL14 SING N N 19 
NE2 C5   C6   DOUB Y N 20 
NE2 C6   O15  SING N N 21 
NE2 C6   C1   SING Y N 22 
NE2 O15  HO15 SING N N 23 
NE2 C1   CL13 SING N N 24 
# 
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 
NE2 SMILES           ACDLabs              10.04 Clc2ccc(c1cc(Cl)c(O)c(Cl)c1)cc2Cl                                         
NE2 InChI            InChI                1.02b InChI=1/C12H6Cl4O/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5,17H 
NE2 InChIKey         InChI                1.02b RQGVZEFZWFEKQR-UHFFFAOYAI                                                 
NE2 SMILES_CANONICAL CACTVS               3.341 Oc1c(Cl)cc(cc1Cl)c2ccc(Cl)c(Cl)c2                                         
NE2 SMILES           CACTVS               3.341 Oc1c(Cl)cc(cc1Cl)c2ccc(Cl)c(Cl)c2                                         
NE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1c2cc(c(c(c2)Cl)O)Cl)Cl)Cl                                       
NE2 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1c2cc(c(c(c2)Cl)O)Cl)Cl)Cl                                       
# 
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 
NE2 "SYSTEMATIC NAME" ACDLabs              10.04 "3,3',4',5-tetrachlorobiphenyl-4-ol"      
NE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,6-dichloro-4-(3,4-dichlorophenyl)phenol 
# 
