data_PCB # _chem_comp.id PCB _chem_comp.name "4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 Cl4 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 448.169 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PCB _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 1UTR _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 PCB C1 C1 C 0 1 Y N N 117.075 -0.494 0.140 -0.028 -0.028 0.741 C1 PCB 1 PCB C2 C2 C 0 1 Y N N 117.424 -1.156 -1.045 -1.073 -0.658 1.416 C2 PCB 2 PCB CL2 CL2 CL 0 0 N N N 116.979 -0.478 -2.584 -2.378 -1.375 0.524 CL2 PCB 3 PCB C3 C3 C 0 1 Y N N 118.130 -2.366 -0.990 -1.068 -0.710 2.797 C3 PCB 4 PCB C4 C4 C 0 1 Y N N 118.488 -2.915 0.249 -0.029 -0.140 3.509 C4 PCB 5 PCB C5 C5 C 0 1 Y N N 118.139 -2.251 1.435 1.008 0.490 2.844 C5 PCB 6 PCB CL5 CL5 CL 0 0 N N N 118.580 -2.926 2.976 2.308 1.205 3.746 CL5 PCB 7 PCB C6 C6 C 0 1 Y N N 117.432 -1.041 1.379 1.015 0.544 1.463 C6 PCB 8 PCB S S S 0 1 N N N 119.382 -4.445 0.313 -0.029 -0.210 5.269 S PCB 9 PCB O1 O1 O 0 1 N N N 120.242 -4.422 1.467 -1.181 -0.991 5.553 O1 PCB 10 PCB O2 O2 O 0 1 N N N 119.977 -4.671 -0.979 0.064 1.158 5.639 O2 PCB 11 PCB CM CM C 0 1 N N N 118.097 -5.692 0.573 1.499 -1.110 5.647 CM PCB 12 PCB "C1'" "C1'" C 0 1 Y N N 116.368 0.716 0.085 -0.028 0.030 -0.741 "C1'" PCB 13 PCB "C2'" "C2'" C 0 1 Y N N 117.031 1.901 -0.258 -1.075 0.656 -1.416 "C2'" PCB 14 PCB "CL2'" "CL2'" CL 0 0 N N N 118.734 1.872 -0.616 -2.378 1.375 -0.524 "CL2'" PCB 15 PCB "C3'" "C3'" C 0 1 Y N N 116.324 3.111 -0.311 -1.067 0.712 -2.797 "C3'" PCB 16 PCB "C4'" "C4'" C 0 1 Y N N 114.953 3.136 -0.022 -0.029 0.139 -3.509 "C4'" PCB 17 PCB "C5'" "C5'" C 0 1 Y N N 114.289 1.948 0.321 1.009 -0.487 -2.843 "C5'" PCB 18 PCB "CL5'" "CL5'" CL 0 0 N N N 112.587 1.972 0.681 2.308 -1.204 -3.745 "CL5'" PCB 19 PCB "C6'" "C6'" C 0 1 Y N N 114.997 0.739 0.374 1.015 -0.545 -1.463 "C6'" PCB 20 PCB "S'" "S'" S 0 1 N N N 114.063 4.668 -0.092 -0.029 0.209 -5.269 "S'" PCB 21 PCB "O1'" "O1'" O 0 1 N N N 112.712 4.391 -0.507 0.062 -1.160 -5.639 "O1'" PCB 22 PCB "O2'" "O2'" O 0 1 N N N 114.838 5.602 -0.867 -1.180 0.992 -5.554 "O2'" PCB 23 PCB "CM'" "CM'" C 0 1 N N N 114.037 5.237 1.625 1.500 1.107 -5.648 "CM'" PCB 24 PCB H3 H3 H 0 1 N N N 118.399 -2.876 -1.904 -1.876 -1.198 3.321 H3 PCB 25 PCB H6 H6 H 0 1 N N N 117.164 -0.531 2.292 1.827 1.033 0.945 H6 PCB 26 PCB HM1 1HM H 0 1 N N N 117.334 -5.296 1.222 1.602 -1.213 6.727 HM1 PCB 27 PCB HM2 2HM H 0 1 N N N 118.529 -6.571 1.025 1.461 -2.099 5.190 HM2 PCB 28 PCB HM3 3HM H 0 1 N N N 117.657 -5.953 -0.378 2.352 -0.559 5.251 HM3 PCB 29 PCB "H3'" "H3'" H 0 1 N N N 116.836 4.024 -0.576 -1.875 1.201 -3.321 "H3'" PCB 30 PCB "H6'" "H6'" H 0 1 N N N 114.485 -0.174 0.639 1.826 -1.034 -0.945 "H6'" PCB 31 PCB "HM'1" "1HM'" H 0 0 N N N 113.933 4.392 2.284 1.604 1.209 -6.728 "HM'1" PCB 32 PCB "HM'2" "2HM'" H 0 0 N N N 113.207 5.910 1.773 1.463 2.096 -5.191 "HM'2" PCB 33 PCB "HM'3" "3HM'" H 0 0 N N N 114.961 5.749 1.844 2.353 0.555 -5.252 "HM'3" PCB 34 # 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 PCB C1 C2 DOUB Y N 1 PCB C1 C6 SING Y N 2 PCB C1 "C1'" SING Y N 3 PCB C2 CL2 SING N N 4 PCB C2 C3 SING Y N 5 PCB C3 C4 DOUB Y N 6 PCB C3 H3 SING N N 7 PCB C4 C5 SING Y N 8 PCB C4 S SING N N 9 PCB C5 CL5 SING N N 10 PCB C5 C6 DOUB Y N 11 PCB C6 H6 SING N N 12 PCB S O1 DOUB N N 13 PCB S O2 DOUB N N 14 PCB S CM SING N N 15 PCB CM HM1 SING N N 16 PCB CM HM2 SING N N 17 PCB CM HM3 SING N N 18 PCB "C1'" "C2'" DOUB Y N 19 PCB "C1'" "C6'" SING Y N 20 PCB "C2'" "CL2'" SING N N 21 PCB "C2'" "C3'" SING Y N 22 PCB "C3'" "C4'" DOUB Y N 23 PCB "C3'" "H3'" SING N N 24 PCB "C4'" "C5'" SING Y N 25 PCB "C4'" "S'" SING N N 26 PCB "C5'" "CL5'" SING N N 27 PCB "C5'" "C6'" DOUB Y N 28 PCB "C6'" "H6'" SING N N 29 PCB "S'" "O1'" DOUB N N 30 PCB "S'" "O2'" DOUB N N 31 PCB "S'" "CM'" SING N N 32 PCB "CM'" "HM'1" SING N N 33 PCB "CM'" "HM'2" SING N N 34 PCB "CM'" "HM'3" SING N N 35 # 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 PCB SMILES ACDLabs 10.04 "Clc2cc(c(Cl)cc2c1c(Cl)cc(c(Cl)c1)S(=O)(=O)C)S(=O)(=O)C" PCB SMILES_CANONICAL CACTVS 3.341 "C[S](=O)(=O)c1cc(Cl)c(cc1Cl)c2cc(Cl)c(cc2Cl)[S](C)(=O)=O" PCB SMILES CACTVS 3.341 "C[S](=O)(=O)c1cc(Cl)c(cc1Cl)c2cc(Cl)c(cc2Cl)[S](C)(=O)=O" PCB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CS(=O)(=O)c1cc(c(cc1Cl)c2cc(c(cc2Cl)S(=O)(=O)C)Cl)Cl" PCB SMILES "OpenEye OEToolkits" 1.5.0 "CS(=O)(=O)c1cc(c(cc1Cl)c2cc(c(cc2Cl)S(=O)(=O)C)Cl)Cl" PCB InChI InChI 1.03 "InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3" PCB InChIKey InChI 1.03 RDBKPLOYRMCFIY-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 PCB "SYSTEMATIC NAME" ACDLabs 10.04 "2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl" PCB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1,4-dichloro-2-(2,5-dichloro-4-methylsulfonyl-phenyl)-5-methylsulfonyl-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 PCB "Create component" 1999-07-08 RCSB PCB "Modify aromatic_flag" 2011-06-04 RCSB PCB "Modify descriptor" 2011-06-04 RCSB #