data_H75 # _chem_comp.id H75 _chem_comp.name "2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 Br N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-05 _chem_comp.pdbx_modified_date 2013-12-13 _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 293.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H75 _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 4CHZ _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 H75 O1 O1 O 0 1 N N N -9.684 17.649 -8.326 1.796 -2.110 -0.007 O1 H75 1 H75 C2 C2 C 0 1 N N N -9.254 16.525 -8.089 2.156 -0.946 -0.001 C2 H75 2 H75 N3 N3 N 0 1 N N N -9.969 15.388 -7.804 3.426 -0.514 -0.019 N3 H75 3 H75 C4 C4 C 0 1 N N N -11.405 15.324 -7.741 4.652 -1.316 -0.097 C4 H75 4 H75 C5 C5 C 0 1 N N N -11.884 14.000 -7.193 5.830 -0.454 0.372 C5 H75 5 H75 C6 C6 C 0 1 N N N -11.055 12.861 -7.744 5.833 0.870 -0.399 C6 H75 6 H75 C7 C7 C 0 1 N N N -9.631 12.981 -7.255 4.653 1.731 0.075 C7 H75 7 H75 C8 C8 C 0 1 N N N -9.132 14.337 -7.589 3.409 0.878 0.030 C8 H75 8 H75 C9 C9 C 0 1 N N N -7.886 14.772 -7.733 2.147 1.271 0.047 C9 H75 9 H75 N10 N10 N 0 1 N N N -7.945 16.094 -8.038 1.347 0.134 0.018 N10 H75 10 H75 C11 C11 C 0 1 Y N N -6.889 16.978 -8.225 -0.054 0.113 0.012 C11 H75 11 H75 C12 C12 C 0 1 Y N N -6.076 17.320 -7.171 -0.767 1.305 0.034 C12 H75 12 H75 C13 C13 C 0 1 Y N N -5.065 18.236 -7.371 -2.148 1.281 0.028 C13 H75 13 H75 C14 C14 C 0 1 Y N N -4.891 18.799 -8.617 -2.821 0.073 0.001 C14 H75 14 H75 BR BR BR 0 0 N N N -3.515 20.070 -8.884 -4.712 0.045 -0.007 BR H75 15 H75 C16 C16 C 0 1 Y N N -5.707 18.442 -9.665 -2.112 -1.116 -0.021 C16 H75 16 H75 C17 C17 C 0 1 Y N N -6.712 17.528 -9.472 -0.731 -1.098 -0.022 C17 H75 17 H75 H4 H4 H 0 1 N N N -11.769 16.132 -7.089 4.559 -2.190 0.546 H4 H75 18 H75 H4A H4A H 0 1 N N N -11.812 15.458 -8.754 4.818 -1.632 -1.127 H4A H75 19 H75 H5 H5 H 0 1 N N N -11.799 14.011 -6.096 5.730 -0.252 1.438 H5 H75 20 H75 H5A H5A H 0 1 N N N -12.936 13.851 -7.477 6.764 -0.984 0.188 H5A H75 21 H75 H6 H6 H 0 1 N N N -11.478 11.904 -7.405 6.768 1.399 -0.212 H6 H75 22 H75 H6A H6A H 0 1 N N N -11.068 12.898 -8.843 5.733 0.671 -1.466 H6A H75 23 H75 H7 H7 H 0 1 N N N -9.599 12.832 -6.166 4.831 2.070 1.095 H7 H75 24 H75 H7A H7A H 0 1 N N N -9.004 12.223 -7.748 4.535 2.590 -0.585 H7A H75 25 H75 H9 H9 H 0 1 N N N -6.988 14.181 -7.627 1.800 2.293 0.075 H9 H75 26 H75 H12 H12 H 0 1 N N N -6.227 16.877 -6.198 -0.243 2.248 0.055 H12 H75 27 H75 H13 H13 H 0 1 N N N -4.413 18.511 -6.555 -2.703 2.208 0.045 H13 H75 28 H75 H16 H16 H 0 1 N N N -5.557 18.881 -10.640 -2.640 -2.058 -0.043 H16 H75 29 H75 H17 H17 H 0 1 N N N -7.357 17.244 -10.291 -0.179 -2.026 -0.043 H17 H75 30 # 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 H75 O1 C2 DOUB N N 1 H75 C2 N3 SING N N 2 H75 C2 N10 SING N N 3 H75 N3 C4 SING N N 4 H75 N3 C8 SING N N 5 H75 C4 C5 SING N N 6 H75 C5 C6 SING N N 7 H75 C6 C7 SING N N 8 H75 C7 C8 SING N N 9 H75 C8 C9 DOUB N N 10 H75 C9 N10 SING N N 11 H75 N10 C11 SING N N 12 H75 C11 C12 DOUB Y N 13 H75 C11 C17 SING Y N 14 H75 C12 C13 SING Y N 15 H75 C13 C14 DOUB Y N 16 H75 C14 BR SING N N 17 H75 C14 C16 SING Y N 18 H75 C16 C17 DOUB Y N 19 H75 C4 H4 SING N N 20 H75 C4 H4A SING N N 21 H75 C5 H5 SING N N 22 H75 C5 H5A SING N N 23 H75 C6 H6 SING N N 24 H75 C6 H6A SING N N 25 H75 C7 H7 SING N N 26 H75 C7 H7A SING N N 27 H75 C9 H9 SING N N 28 H75 C12 H12 SING N N 29 H75 C13 H13 SING N N 30 H75 C16 H16 SING N N 31 H75 C17 H17 SING N N 32 # 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 H75 SMILES ACDLabs 12.01 "Brc1ccc(cc1)N2C=C3N(C2=O)CCCC3" H75 InChI InChI 1.03 "InChI=1S/C13H13BrN2O/c14-10-4-6-11(7-5-10)16-9-12-3-1-2-8-15(12)13(16)17/h4-7,9H,1-3,8H2" H75 InChIKey InChI 1.03 GFAHDFVNRDEGGX-UHFFFAOYSA-N H75 SMILES_CANONICAL CACTVS 3.385 "Brc1ccc(cc1)N2C=C3CCCCN3C2=O" H75 SMILES CACTVS 3.385 "Brc1ccc(cc1)N2C=C3CCCCN3C2=O" H75 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1N2C=C3CCCCN3C2=O)Br" H75 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1N2C=C3CCCCN3C2=O)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 H75 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3(2H)-one" H75 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H75 "Create component" 2013-12-05 EBI H75 "Initial release" 2013-12-18 RCSB #