data_B1T # _chem_comp.id B1T _chem_comp.name "2,2'-sulfanediylbis(4,6-dichlorophenol)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H6 Cl4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-04 _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 356.052 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B1T _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 3ETD _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 B1T OAA OAA O 0 1 N N N 48.419 46.094 103.625 0.978 -0.147 2.320 OAA BIT 1 B1T CAP CAP C 0 1 Y N N 47.431 45.189 103.872 1.737 0.143 1.229 CAP BIT 2 B1T CAN CAN C 0 1 Y N N 46.937 45.036 105.158 2.937 -0.518 1.023 CAN BIT 3 B1T CLAE CLAE CL 0 0 N N N 47.655 45.907 106.471 3.473 -1.719 2.157 CLAE BIT 4 B1T CAG CAG C 0 1 Y N N 45.898 44.146 105.410 3.708 -0.223 -0.088 CAG BIT 5 B1T CAL CAL C 0 1 Y N N 45.355 43.409 104.364 3.284 0.733 -0.994 CAL BIT 6 B1T CLAC CLAC CL 0 0 N N N 44.088 42.270 104.675 4.256 1.099 -2.385 CLAC BIT 7 B1T CAI CAI C 0 1 Y N N 45.852 43.557 103.077 2.088 1.397 -0.795 CAI BIT 8 B1T CAR CAR C 0 1 Y N N 46.895 44.443 102.829 1.307 1.102 0.314 CAR BIT 9 B1T SAK SAK S 0 1 N N N 47.572 44.553 101.220 -0.221 1.941 0.567 SAK BIT 10 B1T CAS CAS C 0 1 Y N N 49.008 43.568 101.419 -1.418 0.736 0.097 CAS BIT 11 B1T CAJ CAJ C 0 1 Y N N 48.985 42.240 100.999 -1.010 -0.473 -0.450 CAJ BIT 12 B1T CAM CAM C 0 1 Y N N 50.108 41.437 101.164 -1.951 -1.417 -0.818 CAM BIT 13 B1T CLAD CLAD CL 0 0 N N N 50.071 39.780 100.671 -1.440 -2.928 -1.502 CLAD BIT 14 B1T CAH CAH C 0 1 Y N N 51.260 41.964 101.749 -3.299 -1.160 -0.643 CAH BIT 15 B1T CAO CAO C 0 1 Y N N 51.282 43.289 102.165 -3.713 0.043 -0.098 CAO BIT 16 B1T CLAF CLAF CL 0 0 N N N 52.716 43.948 102.888 -5.405 0.361 0.120 CLAF BIT 17 B1T CAQ CAQ C 0 1 Y N N 50.159 44.092 102.003 -2.776 0.992 0.279 CAQ BIT 18 B1T OAB OAB O 0 1 N N N 50.185 45.389 102.423 -3.180 2.172 0.821 OAB BIT 19 B1T HOAA HOAA H 0 0 N N N 48.432 46.305 102.699 1.182 0.393 3.096 HOAA BIT 20 B1T HAG HAG H 0 1 N N N 45.515 44.028 106.413 4.643 -0.739 -0.247 HAG BIT 21 B1T HAI HAI H 0 1 N N N 45.428 42.983 102.266 1.759 2.142 -1.504 HAI BIT 22 B1T HAJ HAJ H 0 1 N N N 48.094 41.834 100.545 0.041 -0.676 -0.589 HAJ BIT 23 B1T HAH HAH H 0 1 N N N 52.134 41.342 101.878 -4.031 -1.900 -0.932 HAH BIT 24 B1T HOAB HOAB H 0 0 N N N 50.191 45.415 103.373 -3.338 2.870 0.170 HOAB BIT 25 # # 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 B1T OAA CAP SING N N 1 B1T OAA HOAA SING N N 2 B1T CAR CAP DOUB Y N 3 B1T CAP CAN SING Y N 4 B1T CAN CAG DOUB Y N 5 B1T CAN CLAE SING N N 6 B1T CAL CAG SING Y N 7 B1T CAG HAG SING N N 8 B1T CAI CAL DOUB Y N 9 B1T CAL CLAC SING N N 10 B1T CAR CAI SING Y N 11 B1T CAI HAI SING N N 12 B1T SAK CAR SING N N 13 B1T SAK CAS SING N N 14 B1T CAJ CAS DOUB Y N 15 B1T CAS CAQ SING Y N 16 B1T CAJ CAM SING Y N 17 B1T CAJ HAJ SING N N 18 B1T CLAD CAM SING N N 19 B1T CAM CAH DOUB Y N 20 B1T CAH CAO SING Y N 21 B1T CAH HAH SING N N 22 B1T CAQ CAO DOUB Y N 23 B1T CAO CLAF SING N N 24 B1T CAQ OAB SING N N 25 B1T OAB HOAB SING N N 26 # # 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 B1T SMILES ACDLabs 10.04 "Clc2cc(Cl)cc(Sc1cc(Cl)cc(Cl)c1O)c2O" B1T SMILES_CANONICAL CACTVS 3.341 "Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O" B1T SMILES CACTVS 3.341 "Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O" B1T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl" B1T SMILES "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl" B1T InChI InChI 1.03 "InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H" B1T InChIKey InChI 1.03 JFIOVJDNOJYLKP-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 B1T "SYSTEMATIC NAME" ACDLabs 10.04 "2,2'-sulfanediylbis(4,6-dichlorophenol)" B1T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,4-dichloro-6-(3,5-dichloro-2-hydroxy-phenyl)sulfanyl-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 B1T "Create component" 2008-11-04 RCSB B1T "Modify aromatic_flag" 2011-06-04 RCSB B1T "Modify descriptor" 2011-06-04 RCSB ##