data_ZBR # _chem_comp.id ZBR _chem_comp.name "1,3,5-tris(bromomethyl)benzene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 Br3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-16 _chem_comp.pdbx_modified_date 2012-02-10 _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 356.880 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZBR _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 3QN7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 ZBR C1 C1 C 0 1 Y N N -44.811 20.230 -0.593 -1.390 0.005 -0.382 C1 ZBR 1 ZBR C2 C2 C 0 1 Y N N -45.102 21.106 0.459 -0.808 -1.193 -0.015 C2 ZBR 2 ZBR C3 C3 C 0 1 Y N N -45.266 20.601 1.761 0.364 -1.197 0.718 C3 ZBR 3 ZBR C4 C4 C 0 1 Y N N -45.137 19.232 1.992 0.953 -0.002 1.085 C4 ZBR 4 ZBR C5 C5 C 0 1 Y N N -44.845 18.358 0.932 0.371 1.197 0.718 C5 ZBR 5 ZBR C6 C6 C 0 1 Y N N -44.678 18.863 -0.358 -0.801 1.201 -0.015 C6 ZBR 6 ZBR C7 C7 C 0 1 N N N -44.621 20.763 -2.034 -2.664 0.009 -1.186 C7 ZBR 7 ZBR C8 C8 C 0 1 N N N -45.566 21.528 2.956 0.998 -2.504 1.119 C8 ZBR 8 ZBR C9 C9 C 0 1 N N N -44.732 16.982 1.151 1.014 2.501 1.118 C9 ZBR 9 ZBR BR1 BR1 BR 0 0 N Y N -47.240 22.100 3.280 2.257 -3.076 -0.278 BR1 ZBR 10 ZBR BR2 BR2 BR 0 0 N Y N -42.888 20.498 -2.462 -4.208 0.009 0.031 BR2 ZBR 11 ZBR BR3 BR3 BR 0 0 N Y N -43.752 17.083 2.574 2.278 3.064 -0.278 BR3 ZBR 12 ZBR H2 H2 H 0 1 N N N -45.200 22.165 0.272 -1.269 -2.127 -0.301 H2 ZBR 13 ZBR H4 H4 H 0 1 N N N -45.262 18.842 2.991 1.868 -0.004 1.658 H4 ZBR 14 ZBR H6 H6 H 0 1 N N N -44.446 18.195 -1.174 -1.256 2.138 -0.301 H6 ZBR 15 ZBR H7 H7 H 0 1 N N N -45.276 20.221 -2.733 -2.696 0.901 -1.813 H7 ZBR 16 ZBR H7A H7A H 0 1 N N N -44.868 21.834 -2.082 -2.699 -0.879 -1.817 H7A ZBR 17 ZBR H8 H8 H 0 1 N N N -45.260 20.970 3.853 1.533 -2.375 2.059 H8 ZBR 18 ZBR H8A H8A H 0 1 N N N -44.965 22.435 2.791 0.224 -3.261 1.242 H8A ZBR 19 ZBR H9 H9 H 0 1 N N N -45.695 16.474 1.307 0.244 3.263 1.240 H9 ZBR 20 ZBR H9A H9A H 0 1 N N N -44.260 16.435 0.322 1.547 2.369 2.059 H9A ZBR 21 # 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 ZBR C1 C2 DOUB Y N 1 ZBR C1 C6 SING Y N 2 ZBR C1 C7 SING N N 3 ZBR C2 C3 SING Y N 4 ZBR C3 C4 DOUB Y N 5 ZBR C3 C8 SING N N 6 ZBR C4 C5 SING Y N 7 ZBR C5 C6 DOUB Y N 8 ZBR C5 C9 SING N N 9 ZBR C7 BR2 SING N N 10 ZBR C8 BR1 SING N N 11 ZBR C9 BR3 SING N N 12 ZBR C2 H2 SING N N 13 ZBR C4 H4 SING N N 14 ZBR C6 H6 SING N N 15 ZBR C7 H7 SING N N 16 ZBR C7 H7A SING N N 17 ZBR C8 H8 SING N N 18 ZBR C8 H8A SING N N 19 ZBR C9 H9 SING N N 20 ZBR C9 H9A SING N N 21 # 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 ZBR SMILES ACDLabs 12.01 "BrCc1cc(cc(c1)CBr)CBr" ZBR InChI InChI 1.03 "InChI=1S/C9H9Br3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4-6H2" ZBR InChIKey InChI 1.03 GHITVUOBZBZMND-UHFFFAOYSA-N ZBR SMILES_CANONICAL CACTVS 3.370 "BrCc1cc(CBr)cc(CBr)c1" ZBR SMILES CACTVS 3.370 "BrCc1cc(CBr)cc(CBr)c1" ZBR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1c(cc(cc1CBr)CBr)CBr" ZBR SMILES "OpenEye OEToolkits" 1.7.2 "c1c(cc(cc1CBr)CBr)CBr" # 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 ZBR "SYSTEMATIC NAME" ACDLabs 12.01 "1,3,5-tris(bromomethyl)benzene" ZBR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1,3,5-tris(bromomethyl)benzene" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZBR "Create component" 2011-02-16 PDBJ ZBR "Modify aromatic_flag" 2011-06-04 RCSB ZBR "Modify descriptor" 2011-06-04 RCSB ZBR "Modify leaving atom flag" 2011-10-12 PDBJ ZBR "Modify atom id" 2011-10-12 PDBJ #