data_4BP # _chem_comp.id 4BP _chem_comp.name "4,4'-bis(bromomethyl)biphenyl" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 Br2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-28 _chem_comp.pdbx_modified_date 2012-11-30 _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 340.053 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4BP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4G35 _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 4BP C12 C12 C 0 1 N N N -9.817 10.904 -3.201 4.864 0.010 1.233 C12 4BP 1 4BP C11 C11 C 0 1 Y N N -10.366 10.830 -1.801 3.403 0.006 0.862 C11 4BP 2 4BP C10 C10 C 0 1 Y N N -11.327 9.899 -1.440 2.736 -1.195 0.702 C10 4BP 3 4BP C09 C09 C 0 1 Y N N -11.746 9.837 -0.103 1.398 -1.204 0.362 C09 4BP 4 4BP C13 C13 C 0 1 Y N N -9.796 11.665 -0.847 2.733 1.204 0.690 C13 4BP 5 4BP C14 C14 C 0 1 Y N N -10.221 11.606 0.467 1.395 1.207 0.351 C14 4BP 6 4BP C08 C08 C 0 1 Y N N -11.212 10.714 0.829 0.720 -0.000 0.182 C08 4BP 7 4BP C05 C05 C 0 1 Y N N -11.584 10.597 2.244 -0.719 -0.004 -0.183 C05 4BP 8 4BP C04 C04 C 0 1 Y N N -10.651 10.988 3.209 -1.397 -1.210 -0.341 C04 4BP 9 4BP C03 C03 C 0 1 Y N N -10.980 10.847 4.569 -2.735 -1.208 -0.680 C03 4BP 10 4BP C06 C06 C 0 1 Y N N -12.788 10.025 2.614 -1.397 1.200 -0.364 C06 4BP 11 4BP C07 C07 C 0 1 Y N N -13.108 9.899 3.961 -2.735 1.191 -0.703 C07 4BP 12 4BP C02 C02 C 0 1 Y N N -12.216 10.293 4.943 -3.402 -0.010 -0.864 C02 4BP 13 4BP C01 C01 C 0 1 N N N -12.588 10.090 6.419 -4.863 -0.014 -1.235 C01 4BP 14 4BP H1 H1 H 0 1 N N N -10.544 10.637 -3.982 5.089 0.904 1.814 H1 4BP 15 4BP H2 H2 H 0 1 N N N -9.350 11.869 -3.449 5.090 -0.876 1.827 H2 4BP 16 4BP H4 H4 H 0 1 N N N -11.747 9.231 -2.177 3.263 -2.127 0.842 H4 4BP 17 4BP H5 H5 H 0 1 N N N -12.483 9.108 0.200 0.878 -2.142 0.236 H5 4BP 18 4BP H6 H6 H 0 1 N N N -9.021 12.360 -1.133 3.258 2.139 0.820 H6 4BP 19 4BP H7 H7 H 0 1 N N N -9.780 12.255 1.209 0.873 2.142 0.217 H7 4BP 20 4BP H8 H8 H 0 1 N N N -9.693 11.392 2.915 -0.877 -2.146 -0.199 H8 4BP 21 4BP H9 H9 H 0 1 N N N -10.281 11.165 5.328 -3.262 -2.142 -0.803 H9 4BP 22 4BP H10 H10 H 0 1 N N N -13.477 9.677 1.859 -0.877 2.138 -0.238 H10 4BP 23 4BP H11 H11 H 0 1 N N N -14.066 9.488 4.245 -3.262 2.123 -0.843 H11 4BP 24 4BP H12 H12 H 0 1 N N N -12.336 10.869 7.153 -5.088 0.870 -1.832 H12 4BP 25 4BP H13 H13 H 0 1 N N N -13.561 9.645 6.676 -5.089 -0.910 -1.812 H13 4BP 26 4BP BR1 BR1 BR 0 0 N Y N ? ? ? -5.955 0.006 0.400 BR1 4BP 27 4BP BR2 BR2 BR 0 0 N Y N ? ? ? 5.955 -0.002 -0.402 BR2 4BP 28 # 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 4BP C12 C11 SING N N 1 4BP C11 C10 DOUB Y N 2 4BP C11 C13 SING Y N 3 4BP C10 C09 SING Y N 4 4BP C13 C14 DOUB Y N 5 4BP C09 C08 DOUB Y N 6 4BP C14 C08 SING Y N 7 4BP C08 C05 SING N N 8 4BP C05 C06 DOUB Y N 9 4BP C05 C04 SING Y N 10 4BP C06 C07 SING Y N 11 4BP C04 C03 DOUB Y N 12 4BP C07 C02 DOUB Y N 13 4BP C03 C02 SING Y N 14 4BP C02 C01 SING N N 15 4BP C12 H1 SING N N 16 4BP C12 H2 SING N N 17 4BP C10 H4 SING N N 18 4BP C09 H5 SING N N 19 4BP C13 H6 SING N N 20 4BP C14 H7 SING N N 21 4BP C04 H8 SING N N 22 4BP C03 H9 SING N N 23 4BP C06 H10 SING N N 24 4BP C07 H11 SING N N 25 4BP C01 H12 SING N N 26 4BP C01 H13 SING N N 27 4BP C01 BR1 SING N N 28 4BP C12 BR2 SING N N 29 # 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 4BP SMILES ACDLabs 12.01 "BrCc2ccc(c1ccc(cc1)CBr)cc2" 4BP InChI InChI 1.03 "InChI=1S/C14H12Br2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H,9-10H2" 4BP InChIKey InChI 1.03 HMUGRILXVBKBID-UHFFFAOYSA-N 4BP SMILES_CANONICAL CACTVS 3.370 "BrCc1ccc(cc1)c2ccc(CBr)cc2" 4BP SMILES CACTVS 3.370 "BrCc1ccc(cc1)c2ccc(CBr)cc2" 4BP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CBr)c2ccc(cc2)CBr" 4BP SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CBr)c2ccc(cc2)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 4BP "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-bis(bromomethyl)biphenyl" 4BP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(bromomethyl)-4-[4-(bromomethyl)phenyl]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 4BP "Create component" 2012-09-28 RCSB 4BP "Initial release" 2012-11-30 RCSB #