data_4AY # _chem_comp.id 4AY _chem_comp.name "4-(bromomethyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 Br O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-21 _chem_comp.pdbx_modified_date 2016-02-26 _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 215.044 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4AY _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 4YD4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 4AY C4 C1 C 0 1 Y N N -12.929 -2.602 -7.980 2.296 -0.039 0.089 C4 4AY 1 4AY C5 C2 C 0 1 Y N N -13.764 -2.116 -8.980 1.630 1.169 0.307 C5 4AY 2 4AY C6 C3 C 0 1 Y N N -13.296 -1.210 -9.912 0.298 1.164 0.664 C6 4AY 3 4AY C7 C4 C 0 1 N N N -13.472 -3.523 -6.913 3.724 -0.041 -0.288 C7 4AY 4 4AY O1 O1 O 0 1 N N N -12.752 -3.759 -5.912 4.386 1.124 -0.427 O1 4AY 5 4AY O O2 O 0 1 N N N -14.623 -3.983 -7.078 4.302 -1.094 -0.472 O 4AY 6 4AY C3 C5 C 0 1 Y N N -11.603 -2.180 -7.962 1.607 -1.244 0.234 C3 4AY 7 4AY C2 C6 C 0 1 Y N N -11.141 -1.276 -8.902 0.273 -1.235 0.586 C2 4AY 8 4AY C1 C7 C 0 1 Y N N -11.982 -0.771 -9.883 -0.379 -0.034 0.807 C1 4AY 9 4AY C C8 C 0 1 N N N -11.496 0.245 -10.861 -1.834 -0.032 1.199 C 4AY 10 4AY H1 H1 H 0 1 N N N -14.790 -2.450 -9.029 2.158 2.105 0.197 H1 4AY 11 4AY H2 H2 H 0 1 N N N -13.964 -0.838 -10.675 -0.218 2.098 0.833 H2 4AY 12 4AY H3 H3 H 0 1 N N N -13.218 -4.332 -5.315 5.319 1.071 -0.675 H3 4AY 13 4AY H4 H4 H 0 1 N N N -10.930 -2.561 -7.209 2.117 -2.182 0.071 H4 4AY 14 4AY H5 H5 H 0 1 N N N -10.109 -0.958 -8.872 -0.261 -2.167 0.699 H5 4AY 15 4AY H6 H6 H 0 1 N N N -11.698 -0.114 -11.881 -2.060 -0.937 1.762 H6 4AY 16 4AY H7 H7 H 0 1 N N N -12.032 1.191 -10.692 -2.043 0.842 1.816 H7 4AY 17 4AY BR1 BR1 BR 0 0 N N N -10.063 0.478 -10.714 -2.948 0.027 -0.420 BR1 4AY 18 # 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 4AY C C1 SING N N 1 4AY C6 C1 DOUB Y N 2 4AY C6 C5 SING Y N 3 4AY C1 C2 SING Y N 4 4AY C5 C4 DOUB Y N 5 4AY C2 C3 DOUB Y N 6 4AY C4 C3 SING Y N 7 4AY C4 C7 SING N N 8 4AY O C7 DOUB N N 9 4AY C7 O1 SING N N 10 4AY C5 H1 SING N N 11 4AY C6 H2 SING N N 12 4AY O1 H3 SING N N 13 4AY C3 H4 SING N N 14 4AY C2 H5 SING N N 15 4AY C H6 SING N N 16 4AY C H7 SING N N 17 4AY C BR1 SING N N 18 # 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 4AY SMILES ACDLabs 12.01 "BrCc1ccc(C(=O)O)cc1" 4AY InChI InChI 1.03 "InChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)" 4AY InChIKey InChI 1.03 CQQSQBRPAJSTFB-UHFFFAOYSA-N 4AY SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(CBr)cc1" 4AY SMILES CACTVS 3.385 "OC(=O)c1ccc(CBr)cc1" 4AY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CBr)C(=O)O" 4AY SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CBr)C(=O)O" # 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 4AY "SYSTEMATIC NAME" ACDLabs 12.01 "4-(bromomethyl)benzoic acid" 4AY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(bromomethyl)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 4AY "Create component" 2015-02-21 EBI 4AY "Initial release" 2016-03-02 RCSB #