data_06B # _chem_comp.id 06B _chem_comp.name "3-bromo-2,6-dimethoxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 Br O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-29 _chem_comp.pdbx_modified_date 2013-09-13 _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 261.069 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 06B _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 4K4Q _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 06B BR BR BR 0 0 N N N 1.608 -12.300 5.001 -2.824 0.310 0.097 BR 06B 1 06B C10 C10 C 0 1 Y N N 1.097 -13.975 4.294 -0.954 0.585 0.038 C10 06B 2 06B C12 C12 C 0 1 Y N N 0.541 -14.031 3.029 -0.094 -0.500 0.109 C12 06B 3 06B O13 O13 O 0 1 N N N 0.365 -12.880 2.301 -0.591 -1.757 0.220 O13 06B 4 06B C14 C14 C 0 1 N N N -0.779 -12.056 2.553 -0.853 -2.461 -0.996 C14 06B 5 06B C4 C4 C 0 1 Y N N 0.154 -15.251 2.495 1.293 -0.292 0.065 C4 06B 6 06B C2 C2 C 0 1 N N N -0.446 -15.255 1.117 2.216 -1.436 0.138 C2 06B 7 06B O3 O3 O 0 1 N N N -1.683 -15.122 0.996 2.661 -1.866 1.335 O3 06B 8 06B O1 O1 O 0 1 N N N 0.309 -15.363 0.129 2.576 -1.992 -0.880 O1 06B 9 06B C9 C9 C 0 1 Y N N 1.278 -15.138 5.035 -0.449 1.867 -0.081 C9 06B 10 06B C8 C8 C 0 1 Y N N 0.891 -16.371 4.500 0.916 2.082 -0.126 C8 06B 11 06B C5 C5 C 0 1 Y N N 0.323 -16.429 3.224 1.794 1.013 -0.051 C5 06B 12 06B O6 O6 O 0 1 N N N -0.068 -17.627 2.661 3.133 1.228 -0.094 O6 06B 13 06B C7 C7 C 0 1 N N N 0.380 -18.894 3.148 3.569 2.583 -0.212 C7 06B 14 06B H1 H1 H 0 1 N N N -0.758 -11.183 1.884 -1.247 -3.451 -0.765 H1 06B 15 06B H2 H2 H 0 1 N N N -1.696 -12.636 2.370 -1.585 -1.907 -1.585 H2 06B 16 06B H3 H3 H 0 1 N N N -0.763 -11.716 3.599 0.071 -2.560 -1.565 H3 06B 17 06B H4 H4 H 0 1 N N N -1.913 -15.120 0.074 3.266 -2.621 1.333 H4 06B 18 06B H5 H5 H 0 1 N N N 1.716 -15.089 6.021 -1.126 2.706 -0.140 H5 06B 19 06B H6 H6 H 0 1 N N N 1.031 -17.277 5.072 1.299 3.088 -0.219 H6 06B 20 06B H7 H7 H 0 1 N N N -0.064 -19.698 2.542 3.174 3.014 -1.132 H7 06B 21 06B H8 H8 H 0 1 N N N 1.477 -18.946 3.079 3.208 3.157 0.642 H8 06B 22 06B H9 H9 H 0 1 N N N 0.072 -19.013 4.197 4.659 2.614 -0.236 H9 06B 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 06B O1 C2 DOUB N N 1 06B O3 C2 SING N N 2 06B C2 C4 SING N N 3 06B O13 C14 SING N N 4 06B O13 C12 SING N N 5 06B C4 C12 DOUB Y N 6 06B C4 C5 SING Y N 7 06B O6 C7 SING N N 8 06B O6 C5 SING N N 9 06B C12 C10 SING Y N 10 06B C5 C8 DOUB Y N 11 06B C10 BR SING N N 12 06B C10 C9 DOUB Y N 13 06B C8 C9 SING Y N 14 06B C14 H1 SING N N 15 06B C14 H2 SING N N 16 06B C14 H3 SING N N 17 06B O3 H4 SING N N 18 06B C9 H5 SING N N 19 06B C8 H6 SING N N 20 06B C7 H7 SING N N 21 06B C7 H8 SING N N 22 06B C7 H9 SING N N 23 # 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 06B SMILES ACDLabs 12.01 "Brc1ccc(OC)c(c1OC)C(=O)O" 06B InChI InChI 1.03 "InChI=1S/C9H9BrO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)" 06B InChIKey InChI 1.03 CUQANLQRQJHIQE-UHFFFAOYSA-N 06B SMILES_CANONICAL CACTVS 3.370 "COc1ccc(Br)c(OC)c1C(O)=O" 06B SMILES CACTVS 3.370 "COc1ccc(Br)c(OC)c1C(O)=O" 06B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(c(c1C(=O)O)OC)Br" 06B SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(c(c1C(=O)O)OC)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 06B "SYSTEMATIC NAME" ACDLabs 12.01 "3-bromo-2,6-dimethoxybenzoic acid" 06B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-bromanyl-2,6-dimethoxy-benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 06B "Create component" 2013-04-29 RCSB 06B "Initial release" 2013-09-18 RCSB #