data_ZXG # _chem_comp.id ZXG _chem_comp.name "2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenyl hydrogen sulfate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 Br4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-05 _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 623.934 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZXG _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 3PBA _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 ZXG CAA CAA C 0 1 N N N 18.251 17.782 9.856 -1.226 1.325 3.197 CAA ZXG 1 ZXG CAB CAB C 0 1 N N N 16.582 15.930 9.989 -0.809 -1.136 3.321 CAB ZXG 2 ZXG OAC OAC O 0 1 N N N 19.500 15.806 16.581 3.559 -1.292 -1.275 OAC ZXG 3 ZXG OAD OAD O 0 1 N N N 19.448 18.269 16.822 5.522 0.102 -1.946 OAD ZXG 4 ZXG OAE OAE O 0 1 N N N 12.820 20.926 9.089 -4.948 -0.796 -1.436 OAE ZXG 5 ZXG OAF OAF O 0 1 N N N 18.334 16.846 18.357 3.322 0.649 -2.591 OAF ZXG 6 ZXG BRAG BRAG BR 0 0 N N N 15.547 22.328 9.337 -5.645 1.525 0.416 BRAG ZXG 7 ZXG BRAH BRAH BR 0 0 N N N 11.713 18.076 9.397 -2.658 -2.782 -1.774 BRAH ZXG 8 ZXG BRAI BRAI BR 0 0 N N N 20.384 17.069 14.543 4.161 -1.517 1.758 BRAI ZXG 9 ZXG BRAJ BRAJ BR 0 0 N N N 14.590 17.120 15.283 1.961 2.802 -1.204 BRAJ ZXG 10 ZXG CAK CAK C 0 1 Y N N 16.116 19.610 9.938 -3.111 0.637 1.360 CAK ZXG 11 ZXG CAL CAL C 0 1 Y N N 14.514 17.804 9.965 -1.852 -1.181 0.438 CAL ZXG 12 ZXG CAM CAM C 0 1 Y N N 18.386 17.189 12.594 1.490 -0.561 1.987 CAM ZXG 13 ZXG CAN CAN C 0 1 Y N N 16.014 17.215 12.855 0.557 1.250 0.725 CAN ZXG 14 ZXG OAO OAO O 0 1 N N N 17.444 17.037 16.203 4.032 0.777 -0.249 OAO ZXG 15 ZXG CAP CAP C 0 1 Y N N 15.108 20.500 9.590 -4.105 0.428 0.422 CAP ZXG 16 ZXG CAQ CAQ C 0 1 Y N N 13.500 18.696 9.616 -2.840 -1.391 -0.506 CAQ ZXG 17 ZXG CAR CAR C 0 1 Y N N 18.568 17.122 13.975 2.700 -0.391 1.341 CAR ZXG 18 ZXG CAS CAS C 0 1 Y N N 16.171 17.146 14.233 1.768 1.432 0.084 CAS ZXG 19 ZXG CAT CAT C 0 1 Y N N 13.801 20.046 9.429 -3.972 -0.588 -0.513 CAT ZXG 20 ZXG CAU CAU C 0 1 Y N N 15.820 18.268 10.129 -1.984 -0.164 1.365 CAU ZXG 21 ZXG CAV CAV C 0 1 Y N N 17.122 17.240 12.027 0.420 0.259 1.679 CAV ZXG 22 ZXG CAW CAW C 0 1 Y N N 17.440 17.101 14.824 2.842 0.607 0.387 CAW ZXG 23 ZXG CAX CAX C 0 1 N N N 16.950 17.310 10.504 -0.899 0.071 2.384 CAX ZXG 24 ZXG SAY SAY S 0 1 N N N 18.669 16.994 16.974 4.171 -0.035 -1.529 SAY ZXG 25 ZXG HAA HAA H 0 1 N N N 18.509 18.782 10.235 -0.441 1.495 3.934 HAA ZXG 26 ZXG HAAA HAAA H 0 0 N N N 19.059 17.077 10.101 -1.290 2.184 2.530 HAAA ZXG 27 ZXG HAAB HAAB H 0 0 N N N 18.122 17.826 8.765 -2.179 1.189 3.707 HAAB ZXG 28 ZXG HAB HAB H 0 1 N N N 15.645 15.600 10.461 -1.762 -1.272 3.831 HAB ZXG 29 ZXG HABA HABA H 0 0 N N N 16.448 15.970 8.898 -0.576 -2.029 2.741 HABA ZXG 30 ZXG HABB HABB H 0 0 N N N 17.386 15.221 10.235 -0.024 -0.966 4.057 HABB ZXG 31 ZXG HOAE HOAE H 0 0 N N N 11.992 20.466 9.018 -4.829 -0.296 -2.255 HOAE ZXG 32 ZXG HOAF HOAF H 0 0 N N N 18.713 16.041 18.691 3.340 0.210 -3.452 HOAF ZXG 33 ZXG HAK HAK H 0 1 N N N 17.130 19.962 10.060 -3.212 1.431 2.085 HAK ZXG 34 ZXG HAL HAL H 0 1 N N N 14.289 16.757 10.108 -0.971 -1.806 0.444 HAL ZXG 35 ZXG HAM HAM H 0 1 N N N 19.252 17.201 11.949 1.378 -1.338 2.729 HAM ZXG 36 ZXG HAN HAN H 0 1 N N N 15.023 17.249 12.428 -0.279 1.892 0.490 HAN ZXG 37 # 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 ZXG CAA CAX SING N N 1 ZXG CAA HAA SING N N 2 ZXG CAA HAAA SING N N 3 ZXG CAA HAAB SING N N 4 ZXG CAB CAX SING N N 5 ZXG CAB HAB SING N N 6 ZXG CAB HABA SING N N 7 ZXG CAB HABB SING N N 8 ZXG OAC SAY DOUB N N 9 ZXG OAD SAY DOUB N N 10 ZXG OAE CAT SING N N 11 ZXG OAE HOAE SING N N 12 ZXG SAY OAF SING N N 13 ZXG OAF HOAF SING N N 14 ZXG BRAG CAP SING N N 15 ZXG BRAH CAQ SING N N 16 ZXG CAR BRAI SING N N 17 ZXG CAS BRAJ SING N N 18 ZXG CAP CAK DOUB Y N 19 ZXG CAK CAU SING Y N 20 ZXG CAK HAK SING N N 21 ZXG CAQ CAL SING Y N 22 ZXG CAL CAU DOUB Y N 23 ZXG CAL HAL SING N N 24 ZXG CAV CAM DOUB Y N 25 ZXG CAM CAR SING Y N 26 ZXG CAM HAM SING N N 27 ZXG CAV CAN SING Y N 28 ZXG CAN CAS DOUB Y N 29 ZXG CAN HAN SING N N 30 ZXG CAW OAO SING N N 31 ZXG OAO SAY SING N N 32 ZXG CAT CAP SING Y N 33 ZXG CAT CAQ DOUB Y N 34 ZXG CAR CAW DOUB Y N 35 ZXG CAS CAW SING Y N 36 ZXG CAU CAX SING N N 37 ZXG CAX CAV SING N N 38 # 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 ZXG SMILES ACDLabs 12.01 "Brc1cc(cc(Br)c1OS(=O)(=O)O)C(c2cc(Br)c(O)c(Br)c2)(C)C" ZXG SMILES_CANONICAL CACTVS 3.370 "CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O[S](O)(=O)=O)c(Br)c2" ZXG SMILES CACTVS 3.370 "CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O[S](O)(=O)=O)c(Br)c2" ZXG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)OS(=O)(=O)O)Br" ZXG SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)OS(=O)(=O)O)Br" ZXG InChI InChI 1.03 "InChI=1S/C15H12Br4O5S/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(12(19)6-8)24-25(21,22)23/h3-6,20H,1-2H3,(H,21,22,23)" ZXG InChIKey InChI 1.03 ZFFYEAWOYUGBMP-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 ZXG "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenyl hydrogen sulfate" ZXG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxy-phenyl)propan-2-yl]phenyl] hydrogen sulfate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZXG "Create component" 2010-11-05 RCSB ZXG "Modify aromatic_flag" 2011-06-04 RCSB ZXG "Modify descriptor" 2011-06-04 RCSB #