data_DZ3 # _chem_comp.id DZ3 _chem_comp.name "N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 Br2 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-08 _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 415.077 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZ3 _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 3ESP _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 DZ3 CAA CAA C 0 1 N N N -0.554 2.580 -10.147 -6.583 1.845 -1.112 CAA DZ3 1 DZ3 CAN CAN C 0 1 Y N N -0.252 1.176 -9.550 -5.620 0.835 -0.545 CAN DZ3 2 DZ3 CAJ CAJ C 0 1 Y N N -0.317 1.061 -8.161 -4.265 1.074 -0.592 CAJ DZ3 3 DZ3 CAS CAS C 0 1 Y N N 0.032 0.053 -10.370 -6.101 -0.336 0.030 CAS DZ3 4 DZ3 OAD OAD O 0 1 N N N 0.093 0.110 -11.703 -7.437 -0.567 0.079 OAD DZ3 5 DZ3 CAO CAO C 0 1 Y N N 0.261 -1.177 -9.762 -5.216 -1.272 0.554 CAO DZ3 6 DZ3 CAB CAB C 0 1 N N N 0.624 -2.443 -10.588 -5.743 -2.540 1.175 CAB DZ3 7 DZ3 CAK CAK C 0 1 Y N N 0.211 -1.265 -8.383 -3.859 -1.042 0.506 CAK DZ3 8 DZ3 CAU CAU C 0 1 Y N N -0.070 -0.175 -7.549 -3.372 0.136 -0.066 CAU DZ3 9 DZ3 CAM CAM C 0 1 N N N -0.098 -0.438 -6.026 -1.919 0.389 -0.115 CAM DZ3 10 DZ3 OAC OAC O 0 1 N N N -0.522 -1.526 -5.644 -1.497 1.415 -0.613 OAC DZ3 11 DZ3 NAL NAL N 0 1 N N N 0.220 0.530 -5.125 -1.060 -0.517 0.393 NAL DZ3 12 DZ3 CAR CAR C 0 1 Y N N 0.144 0.227 -3.763 0.321 -0.323 0.260 CAR DZ3 13 DZ3 CAH CAH C 0 1 Y N N 0.998 -0.717 -3.127 0.850 0.959 0.313 CAH DZ3 14 DZ3 CAP CAP C 0 1 Y N N 0.874 -1.003 -1.721 2.213 1.149 0.182 CAP DZ3 15 DZ3 BRAF BRAF BR 0 0 N N N 2.038 -2.320 -0.719 2.935 2.896 0.254 BRAF DZ3 16 DZ3 CAT CAT C 0 1 Y N N -0.095 -0.277 -0.975 3.052 0.059 -0.001 CAT DZ3 17 DZ3 OAE OAE O 0 1 N N N -0.314 -0.427 0.385 4.393 0.247 -0.128 OAE DZ3 18 DZ3 CAQ CAQ C 0 1 Y N N -0.913 0.625 -1.682 2.523 -1.223 -0.053 CAQ DZ3 19 DZ3 BRAG BRAG BR 0 0 N N N -2.319 1.743 -1.056 3.666 -2.708 -0.302 BRAG DZ3 20 DZ3 CAI CAI C 0 1 Y N N -0.774 0.850 -3.031 1.161 -1.414 0.083 CAI DZ3 21 DZ3 HAA HAA H 0 1 N N N -0.625 3.317 -9.334 -6.765 1.625 -2.163 HAA DZ3 22 DZ3 HAAA HAAA H 0 0 N N N 0.256 2.868 -10.833 -7.523 1.798 -0.563 HAAA DZ3 23 DZ3 HAAB HAAB H 0 0 N N N -1.506 2.547 -10.696 -6.157 2.845 -1.018 HAAB DZ3 24 DZ3 HAJ HAJ H 0 1 N N N -0.558 1.924 -7.558 -3.892 1.986 -1.035 HAJ DZ3 25 DZ3 HOAD HOAD H 0 0 N N N -0.787 0.124 -12.060 -7.784 -1.036 -0.693 HOAD DZ3 26 DZ3 HAB HAB H 0 1 N N N 0.710 -2.175 -11.652 -5.823 -3.313 0.411 HAB DZ3 27 DZ3 HABA HABA H 0 0 N N N 1.583 -2.849 -10.234 -5.061 -2.872 1.957 HABA DZ3 28 DZ3 HABB HABB H 0 0 N N N -0.164 -3.200 -10.463 -6.727 -2.352 1.606 HABB DZ3 29 DZ3 HAK HAK H 0 1 N N N 0.398 -2.225 -7.925 -3.173 -1.770 0.913 HAK DZ3 30 DZ3 HNAL HNAL H 0 0 N N N 0.502 1.439 -5.431 -1.398 -1.303 0.850 HNAL DZ3 31 DZ3 HAH HAH H 0 1 N N N 1.752 -1.227 -3.708 0.198 1.808 0.455 HAH DZ3 32 DZ3 HOAE HOAE H 0 0 N N N 0.520 -0.461 0.839 4.874 0.226 0.710 HOAE DZ3 33 DZ3 HAI HAI H 0 1 N N N -1.433 1.557 -3.512 0.750 -2.412 0.046 HAI DZ3 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 DZ3 CAA CAN SING N N 1 DZ3 CAN CAJ DOUB Y N 2 DZ3 CAN CAS SING Y N 3 DZ3 CAJ CAU SING Y N 4 DZ3 CAS OAD SING N N 5 DZ3 CAS CAO DOUB Y N 6 DZ3 CAO CAB SING N N 7 DZ3 CAO CAK SING Y N 8 DZ3 CAK CAU DOUB Y N 9 DZ3 CAU CAM SING N N 10 DZ3 CAM OAC DOUB N N 11 DZ3 CAM NAL SING N N 12 DZ3 NAL CAR SING N N 13 DZ3 CAR CAH DOUB Y N 14 DZ3 CAR CAI SING Y N 15 DZ3 CAH CAP SING Y N 16 DZ3 CAP BRAF SING N N 17 DZ3 CAP CAT DOUB Y N 18 DZ3 CAT OAE SING N N 19 DZ3 CAT CAQ SING Y N 20 DZ3 CAQ BRAG SING N N 21 DZ3 CAQ CAI DOUB Y N 22 DZ3 CAA HAA SING N N 23 DZ3 CAA HAAA SING N N 24 DZ3 CAA HAAB SING N N 25 DZ3 CAJ HAJ SING N N 26 DZ3 OAD HOAD SING N N 27 DZ3 CAB HAB SING N N 28 DZ3 CAB HABA SING N N 29 DZ3 CAB HABB SING N N 30 DZ3 CAK HAK SING N N 31 DZ3 NAL HNAL SING N N 32 DZ3 CAH HAH SING N N 33 DZ3 OAE HOAE SING N N 34 DZ3 CAI HAI 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 DZ3 SMILES ACDLabs 10.04 "Brc1cc(cc(Br)c1O)NC(=O)c2cc(c(O)c(c2)C)C" DZ3 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(cc(C)c1O)C(=O)Nc2cc(Br)c(O)c(Br)c2" DZ3 SMILES CACTVS 3.341 "Cc1cc(cc(C)c1O)C(=O)Nc2cc(Br)c(O)c(Br)c2" DZ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1O)C)C(=O)Nc2cc(c(c(c2)Br)O)Br" DZ3 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1O)C)C(=O)Nc2cc(c(c(c2)Br)O)Br" DZ3 InChI InChI 1.03 "InChI=1S/C15H13Br2NO3/c1-7-3-9(4-8(2)13(7)19)15(21)18-10-5-11(16)14(20)12(17)6-10/h3-6,19-20H,1-2H3,(H,18,21)" DZ3 InChIKey InChI 1.03 HHFKUQZPNITQLU-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 DZ3 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide" DZ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(3,5-dibromo-4-hydroxy-phenyl)-4-hydroxy-3,5-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 DZ3 "Create component" 2008-10-08 RCSB DZ3 "Modify aromatic_flag" 2011-06-04 RCSB DZ3 "Modify descriptor" 2011-06-04 RCSB #