data_NE1
# 
_chem_comp.id                                    NE1 
_chem_comp.name                                  "2',3,3',4',5-PENTACHLOROBIPHENYL-4-OL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H5 Cl5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        342.432 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NE1 
_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        2G9K 
_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 
NE1 CL18 CL18 CL 0 0 N N N 0.158  42.849 1.513  -5.139 -1.120 -0.573 CL18 NE1 1  
NE1 C10  C10  C  0 1 Y N N 0.074  42.820 3.276  -3.419 -0.905 -0.474 C10  NE1 2  
NE1 C9   C9   C  0 1 Y N N -0.763 41.923 3.969  -2.899 0.211  0.161  C9   NE1 3  
NE1 CL17 CL17 CL 0 0 N N N -1.767 40.823 3.076  -3.967 1.391  0.855  CL17 NE1 4  
NE1 C8   C8   C  0 1 Y N N -0.828 41.908 5.364  -1.530 0.384  0.246  C8   NE1 5  
NE1 CL16 CL16 CL 0 0 N N N -2.034 40.841 6.160  -0.877 1.782  1.041  CL16 NE1 6  
NE1 C11  C11  C  0 1 Y N N 0.845  43.709 3.961  -2.573 -1.849 -1.029 C11  NE1 7  
NE1 C12  C12  C  0 1 Y N N 0.790  43.704 5.348  -1.205 -1.683 -0.953 C12  NE1 8  
NE1 C7   C7   C  0 1 Y N N -0.034 42.797 6.094  -0.675 -0.563 -0.317 C7   NE1 9  
NE1 C4   C4   C  0 1 Y N N -0.031 42.791 7.488  0.795  -0.380 -0.233 C4   NE1 10 
NE1 C3   C3   C  0 1 Y N N 0.059  43.991 8.189  1.603  -1.420 0.224  C3   NE1 11 
NE1 C2   C2   C  0 1 Y N N 0.082  43.983 9.578  2.971  -1.250 0.296  C2   NE1 12 
NE1 CL14 CL14 CL 0 0 N N N 0.183  45.510 10.405 3.977  -2.545 0.865  CL14 NE1 13 
NE1 C5   C5   C  0 1 Y N N -0.075 41.581 8.256  1.371  0.831  -0.611 C5   NE1 14 
NE1 C6   C6   C  0 1 Y N N -0.052 41.573 9.646  2.739  0.998  -0.532 C6   NE1 15 
NE1 CL13 CL13 CL 0 0 N N N -0.108 40.034 10.558 3.457  2.507  -1.002 CL13 NE1 16 
NE1 C1   C1   C  0 1 Y N N 0.025  42.773 10.305 3.541  -0.040 -0.076 C1   NE1 17 
NE1 O15  O15  O  0 1 N N N 0.049  42.764 11.675 4.888  0.127  0.001  O15  NE1 18 
NE1 H11  H11  H  0 1 N N N 1.485  44.403 3.437  -2.984 -2.717 -1.522 H11  NE1 19 
NE1 H12  H12  H  0 1 N N N 1.395  44.415 5.890  -0.546 -2.421 -1.387 H12  NE1 20 
NE1 H3   H3   H  0 1 N N N 0.111  44.927 7.653  1.159  -2.360 0.518  H3   NE1 21 
NE1 H5   H5   H  0 1 N N N -0.128 40.637 7.733  0.748  1.639  -0.965 H5   NE1 22 
NE1 HO15 HO15 H  0 0 N N N 0.950  42.762 11.976 5.077  0.474  0.883  HO15 NE1 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 
NE1 CL18 C10  SING N N 1  
NE1 C10  C9   SING Y N 2  
NE1 C10  C11  DOUB Y N 3  
NE1 C9   CL17 SING N N 4  
NE1 C9   C8   DOUB Y N 5  
NE1 C8   CL16 SING N N 6  
NE1 C8   C7   SING Y N 7  
NE1 C11  C12  SING Y N 8  
NE1 C11  H11  SING N N 9  
NE1 C12  C7   DOUB Y N 10 
NE1 C12  H12  SING N N 11 
NE1 C7   C4   SING N N 12 
NE1 C4   C3   SING Y N 13 
NE1 C4   C5   DOUB Y N 14 
NE1 C3   C2   DOUB Y N 15 
NE1 C3   H3   SING N N 16 
NE1 C2   CL14 SING N N 17 
NE1 C2   C1   SING Y N 18 
NE1 C5   C6   SING Y N 19 
NE1 C5   H5   SING N N 20 
NE1 C6   CL13 SING N N 21 
NE1 C6   C1   DOUB Y N 22 
NE1 C1   O15  SING N N 23 
NE1 O15  HO15 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 
NE1 SMILES           ACDLabs              10.04 Clc2ccc(c1cc(Cl)c(O)c(Cl)c1)c(Cl)c2Cl                                        
NE1 InChI            InChI                1.02b InChI=1/C12H5Cl5O/c13-7-2-1-6(10(16)11(7)17)5-3-8(14)12(18)9(15)4-5/h1-4,18H 
NE1 InChIKey         InChI                1.02b YICLFMBHTHJFHZ-UHFFFAOYAF                                                    
NE1 SMILES_CANONICAL CACTVS               3.341 Oc1c(Cl)cc(cc1Cl)c2ccc(Cl)c(Cl)c2Cl                                          
NE1 SMILES           CACTVS               3.341 Oc1c(Cl)cc(cc1Cl)c2ccc(Cl)c(Cl)c2Cl                                          
NE1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1c2cc(c(c(c2)Cl)O)Cl)Cl)Cl)Cl                                      
NE1 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1c2cc(c(c(c2)Cl)O)Cl)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 
NE1 "SYSTEMATIC NAME" ACDLabs              10.04 "2',3,3',4',5-pentachlorobiphenyl-4-ol"      
NE1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,6-dichloro-4-(2,3,4-trichlorophenyl)phenol 
# 
