data_DZ1 # _chem_comp.id DZ1 _chem_comp.name "N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 Br2 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-07 _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 399.077 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZ1 _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 3ESN _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 DZ1 CAA CAA C 0 1 N N N 0.646 -2.506 -23.283 3.801 1.525 1.799 CAA DZ1 1 DZ1 CAN CAN C 0 1 Y N N 0.247 -1.300 -22.392 4.549 0.546 0.930 CAN DZ1 2 DZ1 CAH CAH C 0 1 Y N N -0.069 -1.478 -21.055 5.897 0.333 1.131 CAH DZ1 3 DZ1 CAG CAG C 0 1 Y N N -0.383 -0.388 -20.259 6.585 -0.565 0.334 CAG DZ1 4 DZ1 CAI CAI C 0 1 Y N N -0.370 0.881 -20.801 5.926 -1.255 -0.668 CAI DZ1 5 DZ1 CAO CAO C 0 1 Y N N -0.067 1.092 -22.128 4.578 -1.052 -0.879 CAO DZ1 6 DZ1 CAB CAB C 0 1 N N N -0.062 2.557 -22.618 3.863 -1.805 -1.971 CAB DZ1 7 DZ1 CAT CAT C 0 1 Y N N 0.254 -0.018 -22.924 3.877 -0.151 -0.076 CAT DZ1 8 DZ1 CAM CAM C 0 1 N N N 0.673 0.153 -24.372 2.432 0.067 -0.292 CAM DZ1 9 DZ1 OAC OAC O 0 1 N N N 1.823 0.534 -24.576 2.056 0.929 -1.063 OAC DZ1 10 DZ1 NAL NAL N 0 1 N N N -0.210 -0.215 -25.296 1.530 -0.689 0.364 NAL DZ1 11 DZ1 CAR CAR C 0 1 Y N N -0.055 -0.088 -26.626 0.163 -0.411 0.245 CAR DZ1 12 DZ1 CAJ CAJ C 0 1 Y N N 0.811 0.818 -27.270 -0.763 -1.445 0.283 CAJ DZ1 13 DZ1 CAP CAP C 0 1 Y N N 0.815 0.863 -28.663 -2.112 -1.170 0.166 CAP DZ1 14 DZ1 BRAE BRAE BR 0 0 N N N 1.955 2.084 -29.578 -3.372 -2.579 0.218 BRAE DZ1 15 DZ1 CAS CAS C 0 1 Y N N 0.022 0.009 -29.425 -2.542 0.140 0.009 CAS DZ1 16 DZ1 OAD OAD O 0 1 N N N 0.043 0.029 -30.798 -3.869 0.411 -0.106 OAD DZ1 17 DZ1 CAQ CAQ C 0 1 Y N N -0.794 -0.876 -28.744 -1.617 1.174 -0.029 CAQ DZ1 18 DZ1 BRAF BRAF BR 0 0 N N N -1.931 -2.084 -29.644 -2.204 2.959 -0.242 BRAF DZ1 19 DZ1 CAK CAK C 0 1 Y N N -0.867 -0.917 -27.384 -0.268 0.901 0.094 CAK DZ1 20 DZ1 HAA HAA H 0 1 N N N 0.740 -2.175 -24.328 3.839 2.515 1.346 HAA DZ1 21 DZ1 HAAA HAAA H 0 0 N N N 1.608 -2.913 -22.939 2.763 1.207 1.893 HAAA DZ1 22 DZ1 HAAB HAAB H 0 0 N N N -0.128 -3.285 -23.214 4.261 1.559 2.786 HAAB DZ1 23 DZ1 HAH HAH H 0 1 N N N -0.071 -2.471 -20.631 6.417 0.869 1.911 HAH DZ1 24 DZ1 HAG HAG H 0 1 N N N -0.637 -0.531 -19.219 7.640 -0.728 0.495 HAG DZ1 25 DZ1 HAI HAI H 0 1 N N N -0.602 1.727 -20.171 6.469 -1.954 -1.287 HAI DZ1 26 DZ1 HAB HAB H 0 1 N N N -0.061 3.234 -21.751 3.473 -2.741 -1.572 HAB DZ1 27 DZ1 HABA HABA H 0 0 N N N 0.837 2.737 -23.225 3.039 -1.200 -2.350 HABA DZ1 28 DZ1 HABB HABB H 0 0 N N N -0.959 2.743 -23.227 4.560 -2.018 -2.782 HABB DZ1 29 DZ1 HNAL HNAL H 0 0 N N N -1.065 -0.622 -24.973 1.828 -1.426 0.920 HNAL DZ1 30 DZ1 HAJ HAJ H 0 1 N N N 1.458 1.464 -26.696 -0.428 -2.465 0.404 HAJ DZ1 31 DZ1 HOAD HOAD H 0 0 N N N -0.848 0.034 -31.129 -4.312 0.574 0.738 HOAD DZ1 32 DZ1 HAK HAK H 0 1 N N N -1.555 -1.593 -26.898 0.451 1.706 0.068 HAK DZ1 33 # 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 DZ1 CAA CAN SING N N 1 DZ1 CAN CAH DOUB Y N 2 DZ1 CAN CAT SING Y N 3 DZ1 CAH CAG SING Y N 4 DZ1 CAG CAI DOUB Y N 5 DZ1 CAI CAO SING Y N 6 DZ1 CAO CAB SING N N 7 DZ1 CAO CAT DOUB Y N 8 DZ1 CAT CAM SING N N 9 DZ1 CAM OAC DOUB N N 10 DZ1 CAM NAL SING N N 11 DZ1 NAL CAR SING N N 12 DZ1 CAR CAJ DOUB Y N 13 DZ1 CAR CAK SING Y N 14 DZ1 CAJ CAP SING Y N 15 DZ1 CAP BRAE SING N N 16 DZ1 CAP CAS DOUB Y N 17 DZ1 CAS OAD SING N N 18 DZ1 CAS CAQ SING Y N 19 DZ1 CAQ BRAF SING N N 20 DZ1 CAQ CAK DOUB Y N 21 DZ1 CAA HAA SING N N 22 DZ1 CAA HAAA SING N N 23 DZ1 CAA HAAB SING N N 24 DZ1 CAH HAH SING N N 25 DZ1 CAG HAG SING N N 26 DZ1 CAI HAI SING N N 27 DZ1 CAB HAB SING N N 28 DZ1 CAB HABA SING N N 29 DZ1 CAB HABB SING N N 30 DZ1 NAL HNAL SING N N 31 DZ1 CAJ HAJ SING N N 32 DZ1 OAD HOAD SING N N 33 DZ1 CAK HAK SING N N 34 # 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 DZ1 SMILES ACDLabs 10.04 "Brc1cc(cc(Br)c1O)NC(=O)c2c(cccc2C)C" DZ1 SMILES_CANONICAL CACTVS 3.341 "Cc1cccc(C)c1C(=O)Nc2cc(Br)c(O)c(Br)c2" DZ1 SMILES CACTVS 3.341 "Cc1cccc(C)c1C(=O)Nc2cc(Br)c(O)c(Br)c2" DZ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1C(=O)Nc2cc(c(c(c2)Br)O)Br)C" DZ1 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1C(=O)Nc2cc(c(c(c2)Br)O)Br)C" DZ1 InChI InChI 1.03 "InChI=1S/C15H13Br2NO2/c1-8-4-3-5-9(2)13(8)15(20)18-10-6-11(16)14(19)12(17)7-10/h3-7,19H,1-2H3,(H,18,20)" DZ1 InChIKey InChI 1.03 IFECSMFQARKPSU-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 DZ1 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide" DZ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(3,5-dibromo-4-hydroxy-phenyl)-2,6-dimethyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DZ1 "Create component" 2008-10-07 RCSB DZ1 "Modify aromatic_flag" 2011-06-04 RCSB DZ1 "Modify descriptor" 2011-06-04 RCSB #