data_36Y # _chem_comp.id 36Y _chem_comp.name "4-(4-bromophenyl)-1H-imidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 Br N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-27 _chem_comp.pdbx_modified_date 2015-02-13 _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 223.069 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 36Y _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 4TT5 _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 36Y C2 C1 C 0 1 Y N N 43.959 -43.612 -7.174 -4.859 0.714 -0.004 C2 36Y 1 36Y C5 C2 C 0 1 Y N N 42.531 -43.218 -8.785 -3.620 -1.093 -0.001 C5 36Y 2 36Y C4 C3 C 0 1 Y N N 43.813 -43.322 -9.342 -2.817 0.004 0.001 C4 36Y 3 36Y C6 C4 C 0 1 Y N N 44.213 -43.170 -10.797 -1.334 0.003 0.001 C6 36Y 4 36Y C7 C5 C 0 1 Y N N 43.279 -43.069 -11.828 -0.634 1.208 0.002 C7 36Y 5 36Y C8 C6 C 0 1 Y N N 43.696 -42.900 -13.155 0.746 1.201 0.002 C8 36Y 6 36Y C9 C7 C 0 1 Y N N 45.060 -42.834 -13.455 1.435 0.001 0.000 C9 36Y 7 36Y C10 C8 C 0 1 Y N N 45.971 -42.920 -12.416 0.745 -1.199 -0.001 C10 36Y 8 36Y BR BR1 BR 0 0 N N N 45.726 -42.604 -15.253 3.326 -0.001 -0.001 BR 36Y 9 36Y C11 C9 C 0 1 Y N N 45.565 -43.089 -11.097 -0.635 -1.203 0.005 C11 36Y 10 36Y N3 N1 N 0 1 Y N N 44.657 -43.546 -8.307 -3.612 1.093 0.001 N3 36Y 11 36Y N1 N2 N 0 1 Y N N 42.674 -43.409 -7.448 -4.908 -0.637 -0.001 N1 36Y 12 36Y H1 H1 H 0 1 N N N 44.370 -43.800 -6.193 -5.715 1.372 -0.005 H1 36Y 13 36Y H2 H2 H 0 1 N N N 41.610 -43.024 -9.315 -3.301 -2.125 0.001 H2 36Y 14 36Y H3 H3 H 0 1 N N N 42.224 -43.122 -11.601 -1.170 2.145 0.003 H3 36Y 15 36Y H4 H4 H 0 1 N N N 42.964 -42.821 -13.945 1.290 2.135 0.003 H4 36Y 16 36Y H5 H5 H 0 1 N N N 47.026 -42.854 -12.636 1.287 -2.133 -0.003 H5 36Y 17 36Y H6 H6 H 0 1 N N N 46.300 -43.157 -10.308 -1.173 -2.140 0.004 H6 36Y 18 36Y H7 H7 H 0 1 N N N 41.932 -43.399 -6.778 -5.710 -1.182 -0.002 H7 36Y 19 # 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 36Y BR C9 SING N N 1 36Y C9 C8 DOUB Y N 2 36Y C9 C10 SING Y N 3 36Y C8 C7 SING Y N 4 36Y C10 C11 DOUB Y N 5 36Y C7 C6 DOUB Y N 6 36Y C11 C6 SING Y N 7 36Y C6 C4 SING N N 8 36Y C4 C5 DOUB Y N 9 36Y C4 N3 SING Y N 10 36Y C5 N1 SING Y N 11 36Y N3 C2 DOUB Y N 12 36Y N1 C2 SING Y N 13 36Y C2 H1 SING N N 14 36Y C5 H2 SING N N 15 36Y C7 H3 SING N N 16 36Y C8 H4 SING N N 17 36Y C10 H5 SING N N 18 36Y C11 H6 SING N N 19 36Y N1 H7 SING N N 20 # 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 36Y SMILES ACDLabs 12.01 "Brc2ccc(c1ncnc1)cc2" 36Y InChI InChI 1.03 "InChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)" 36Y InChIKey InChI 1.03 YLIOAWKNPLJMID-UHFFFAOYSA-N 36Y SMILES_CANONICAL CACTVS 3.385 "Brc1ccc(cc1)c2c[nH]cn2" 36Y SMILES CACTVS 3.385 "Brc1ccc(cc1)c2c[nH]cn2" 36Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2c[nH]cn2)Br" 36Y SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2c[nH]cn2)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 36Y "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-bromophenyl)-1H-imidazole" 36Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(4-bromophenyl)-1H-imidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 36Y "Create component" 2014-06-27 RCSB 36Y "Modify name" 2014-08-01 RCSB 36Y "Modify descriptor" 2014-09-05 RCSB 36Y "Initial release" 2015-02-18 RCSB #