data_4C8 # _chem_comp.id 4C8 _chem_comp.name "2,4-dibromophenyl 2,4,6-tribromophenyl ether" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H5 Br5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-26 _chem_comp.pdbx_modified_date 2016-04-22 _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 564.687 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4C8 _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 4XWK _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 4C8 BR2 BR1 BR 0 0 N N N 76.998 -1.188 -7.255 0.948 -0.785 2.818 BR2 4C8 1 4C8 CAF C1 C 0 1 Y N N 77.786 -0.727 -5.548 1.809 -0.350 1.191 CAF 4C8 2 4C8 CAE C2 C 0 1 Y N N 77.802 0.591 -5.133 3.072 0.210 1.205 CAE 4C8 3 4C8 CAD C3 C 0 1 Y N N 78.395 0.941 -3.846 3.702 0.528 0.015 CAD 4C8 4 4C8 BR1 BR2 BR 0 0 N N N 78.402 2.746 -3.307 5.431 1.295 0.038 BR1 4C8 5 4C8 CAC C4 C 0 1 Y N N 78.940 -0.037 -3.041 3.070 0.286 -1.191 CAC 4C8 6 4C8 CAB C5 C 0 1 Y N N 78.924 -1.385 -3.465 1.806 -0.274 -1.211 CAB 4C8 7 4C8 BR3 BR3 BR 0 0 N N N 79.692 -2.775 -2.335 0.942 -0.604 -2.860 BR3 4C8 8 4C8 CAA C6 C 0 1 Y N N 78.345 -1.734 -4.728 1.174 -0.599 -0.019 CAA 4C8 9 4C8 OAJ O1 O 0 1 N N N 78.323 -3.084 -5.174 -0.066 -1.155 -0.035 OAJ 4C8 10 4C8 CAK C7 C 0 1 Y N N 79.597 -3.530 -5.652 -1.139 -0.322 -0.010 CAK 4C8 11 4C8 CAP C8 C 0 1 Y N N 79.895 -4.890 -5.614 -2.425 -0.845 -0.025 CAP 4C8 12 4C8 BR4 BR4 BR 0 0 N N N 78.630 -6.138 -4.934 -2.686 -2.717 -0.081 BR4 4C8 13 4C8 CAO C9 C 0 1 Y N N 81.144 -5.358 -6.083 -3.515 0.005 0.001 CAO 4C8 14 4C8 CAN C10 C 0 1 Y N N 82.032 -4.496 -6.560 -3.325 1.375 0.042 CAN 4C8 15 4C8 BR5 BR5 BR 0 0 N N N 83.695 -5.125 -7.181 -4.818 2.535 0.078 BR5 4C8 16 4C8 CAM C11 C 0 1 Y N N 81.732 -3.105 -6.605 -2.044 1.897 0.058 CAM 4C8 17 4C8 CAL C12 C 0 1 Y N N 80.512 -2.649 -6.146 -0.951 1.051 0.037 CAL 4C8 18 4C8 H1 H1 H 0 1 N N N 77.377 1.361 -5.760 3.568 0.400 2.145 H1 4C8 19 4C8 H2 H2 H 0 1 N N N 79.378 0.226 -2.089 3.564 0.536 -2.119 H2 4C8 20 4C8 H3 H3 H 0 1 N N N 81.374 -6.413 -6.053 -4.516 -0.401 -0.012 H3 4C8 21 4C8 H4 H4 H 0 1 N N N 82.457 -2.408 -6.997 -1.898 2.967 0.090 H4 4C8 22 4C8 H5 H5 H 0 1 N N N 80.283 -1.594 -6.179 0.048 1.460 0.050 H5 4C8 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 4C8 BR2 CAF SING N N 1 4C8 BR5 CAN SING N N 2 4C8 CAM CAN DOUB Y N 3 4C8 CAM CAL SING Y N 4 4C8 CAN CAO SING Y N 5 4C8 CAL CAK DOUB Y N 6 4C8 CAO CAP DOUB Y N 7 4C8 CAK CAP SING Y N 8 4C8 CAK OAJ SING N N 9 4C8 CAP BR4 SING N N 10 4C8 CAF CAE DOUB Y N 11 4C8 CAF CAA SING Y N 12 4C8 OAJ CAA SING N N 13 4C8 CAE CAD SING Y N 14 4C8 CAA CAB DOUB Y N 15 4C8 CAD BR1 SING N N 16 4C8 CAD CAC DOUB Y N 17 4C8 CAB CAC SING Y N 18 4C8 CAB BR3 SING N N 19 4C8 CAE H1 SING N N 20 4C8 CAC H2 SING N N 21 4C8 CAO H3 SING N N 22 4C8 CAM H4 SING N N 23 4C8 CAL H5 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 4C8 SMILES ACDLabs 12.01 "1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene" 4C8 InChI InChI 1.03 "InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H" 4C8 InChIKey InChI 1.03 NSKIRYMHNFTRLR-UHFFFAOYSA-N 4C8 SMILES_CANONICAL CACTVS 3.385 "Brc1ccc(Oc2c(Br)cc(Br)cc2Br)c(Br)c1" 4C8 SMILES CACTVS 3.385 "Brc1ccc(Oc2c(Br)cc(Br)cc2Br)c(Br)c1" 4C8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Br)Br)Oc2c(cc(cc2Br)Br)Br" 4C8 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Br)Br)Oc2c(cc(cc2Br)Br)Br" # 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 4C8 "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dibromophenyl 2,4,6-tribromophenyl ether" 4C8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[2,4-bis(bromanyl)phenoxy]-1,3,5-tris(bromanyl)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 4C8 "Create component" 2015-02-26 RCSB 4C8 "Initial release" 2016-04-27 RCSB #