data_DZ2 # _chem_comp.id DZ2 _chem_comp.name "2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H7 Br2 Cl2 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 439.914 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZ2 _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 3ESO _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 DZ2 CAJ CAJ C 0 1 Y N N 0.991 -0.747 -4.163 -0.900 0.826 -0.355 CAJ DZ2 1 DZ2 CAQ CAQ C 0 1 Y N N 0.894 -0.713 -2.782 -2.267 1.031 -0.347 CAQ DZ2 2 DZ2 BRAE BRAE BR 0 0 N N N 2.067 -1.853 -1.839 -2.965 2.756 -0.684 BRAE DZ2 3 DZ2 CAP CAP C 0 1 Y N N -0.036 0.118 -2.137 -3.126 -0.028 -0.091 CAP DZ2 4 DZ2 OAB OAB O 0 1 N N N -0.185 0.084 -0.784 -4.471 0.175 -0.083 OAB DZ2 5 DZ2 CAR CAR C 0 1 Y N N -0.854 0.874 -2.977 -2.614 -1.294 0.156 CAR DZ2 6 DZ2 BRAF BRAF BR 0 0 N N N -2.179 2.029 -2.330 -3.786 -2.736 0.503 BRAF DZ2 7 DZ2 CAK CAK C 0 1 Y N N -0.725 0.897 -4.346 -1.248 -1.500 0.147 CAK DZ2 8 DZ2 CAS CAS C 0 1 Y N N 0.196 0.066 -4.955 -0.387 -0.440 -0.107 CAS DZ2 9 DZ2 NAL NAL N 0 1 N N N 0.320 0.120 -6.262 0.997 -0.649 -0.116 NAL DZ2 10 DZ2 CAM CAM C 0 1 N N N -0.434 -0.506 -7.083 1.829 0.326 0.302 CAM DZ2 11 DZ2 OAA OAA O 0 1 N N N -1.219 -1.377 -6.690 1.375 1.349 0.776 OAA DZ2 12 DZ2 CAT CAT C 0 1 Y N N -0.208 -0.221 -8.579 3.291 0.151 0.184 CAT DZ2 13 DZ2 CAI CAI C 0 1 Y N N 0.074 -1.333 -9.314 3.815 -1.023 -0.360 CAI DZ2 14 DZ2 CAN CAN C 0 1 Y N N 0.299 -1.334 -10.613 5.182 -1.180 -0.467 CAN DZ2 15 DZ2 CLAC CLAC CL 0 0 N N N 0.686 -2.907 -11.199 5.836 -2.639 -1.144 CLAC DZ2 16 DZ2 CAG CAG C 0 1 Y N N 0.253 -0.171 -11.334 6.034 -0.176 -0.037 CAG DZ2 17 DZ2 CAH CAH C 0 1 Y N N -0.032 1.037 -10.626 5.521 0.989 0.503 CAH DZ2 18 DZ2 CAO CAO C 0 1 Y N N -0.246 1.034 -9.255 4.155 1.162 0.611 CAO DZ2 19 DZ2 CLAD CLAD CL 0 0 N N N -0.565 2.528 -8.486 3.514 2.629 1.282 CLAD DZ2 20 DZ2 HAJ HAJ H 0 1 N N N 1.697 -1.418 -4.630 -0.231 1.649 -0.558 HAJ DZ2 21 DZ2 HOAB HOAB H 0 0 N N N 0.670 0.076 -0.371 -4.892 0.052 -0.945 HOAB DZ2 22 DZ2 HAK HAK H 0 1 N N N -1.338 1.559 -4.940 -0.849 -2.485 0.339 HAK DZ2 23 DZ2 HNAL HNAL H 0 0 N N N 1.052 0.688 -6.639 1.358 -1.496 -0.423 HNAL DZ2 24 DZ2 HAI HAI H 0 1 N N N 0.116 -2.280 -8.796 3.152 -1.807 -0.696 HAI DZ2 25 DZ2 HAG HAG H 0 1 N N N 0.426 -0.167 -12.400 7.103 -0.304 -0.123 HAG DZ2 26 DZ2 HAH HAH H 0 1 N N N -0.082 1.970 -11.168 6.191 1.768 0.837 HAH DZ2 27 # 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 DZ2 CAJ CAQ DOUB Y N 1 DZ2 CAJ CAS SING Y N 2 DZ2 CAQ BRAE SING N N 3 DZ2 CAQ CAP SING Y N 4 DZ2 CAP OAB SING N N 5 DZ2 CAP CAR DOUB Y N 6 DZ2 CAR BRAF SING N N 7 DZ2 CAR CAK SING Y N 8 DZ2 CAK CAS DOUB Y N 9 DZ2 CAS NAL SING N N 10 DZ2 NAL CAM SING N N 11 DZ2 CAM OAA DOUB N N 12 DZ2 CAM CAT SING N N 13 DZ2 CAT CAI DOUB Y N 14 DZ2 CAT CAO SING Y N 15 DZ2 CAI CAN SING Y N 16 DZ2 CAN CLAC SING N N 17 DZ2 CAN CAG DOUB Y N 18 DZ2 CAG CAH SING Y N 19 DZ2 CAH CAO DOUB Y N 20 DZ2 CAO CLAD SING N N 21 DZ2 CAJ HAJ SING N N 22 DZ2 OAB HOAB SING N N 23 DZ2 CAK HAK SING N N 24 DZ2 NAL HNAL SING N N 25 DZ2 CAI HAI SING N N 26 DZ2 CAG HAG SING N N 27 DZ2 CAH HAH SING N N 28 # 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 DZ2 SMILES ACDLabs 10.04 "Brc1cc(cc(Br)c1O)NC(=O)c2cc(Cl)ccc2Cl" DZ2 SMILES_CANONICAL CACTVS 3.341 "Oc1c(Br)cc(NC(=O)c2cc(Cl)ccc2Cl)cc1Br" DZ2 SMILES CACTVS 3.341 "Oc1c(Br)cc(NC(=O)c2cc(Cl)ccc2Cl)cc1Br" DZ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1Cl)C(=O)Nc2cc(c(c(c2)Br)O)Br)Cl" DZ2 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1Cl)C(=O)Nc2cc(c(c(c2)Br)O)Br)Cl" DZ2 InChI InChI 1.03 "InChI=1S/C13H7Br2Cl2NO2/c14-9-4-7(5-10(15)12(9)19)18-13(20)8-3-6(16)1-2-11(8)17/h1-5,19H,(H,18,20)" DZ2 InChIKey InChI 1.03 IFLWCZRMFPKYBN-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 DZ2 "SYSTEMATIC NAME" ACDLabs 10.04 "2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide" DZ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,5-dichloro-N-(3,5-dibromo-4-hydroxy-phenyl)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 DZ2 "Create component" 2008-10-07 RCSB DZ2 "Modify aromatic_flag" 2011-06-04 RCSB DZ2 "Modify descriptor" 2011-06-04 RCSB #