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 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 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 Y 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 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" NE2 InChI InChI 1.03 "InChI=1S/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 1.03 RQGVZEFZWFEKQR-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NE2 "Create component" 2006-03-09 RCSB NE2 "Modify aromatic_flag" 2011-06-04 RCSB NE2 "Modify descriptor" 2011-06-04 RCSB #