data_2K9 # _chem_comp.id 2K9 _chem_comp.name "9-phenyl-4H-imidazo[1,2-a]indeno[1,2-e]pyrazin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-14 _chem_comp.pdbx_modified_date 2015-03-20 _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 297.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2K9 _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 4N55 _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 2K9 O1 O1 O 0 1 N N N 101.339 21.963 119.445 -4.889 -1.282 -0.008 O1 2K9 1 2K9 C9 C9 C 0 1 N N N 101.821 22.069 120.593 -3.774 -0.790 0.003 C9 2K9 2 2K9 C5 C5 C 0 1 Y N N 103.267 21.696 120.823 -3.620 0.671 0.059 C5 2K9 3 2K9 N3 N3 N 0 1 Y N N 104.270 21.233 120.039 -4.490 1.661 0.104 N3 2K9 4 2K9 C10 C10 C 0 1 Y N N 105.387 21.070 120.808 -3.835 2.819 0.144 C10 2K9 5 2K9 C6 C6 C 0 1 Y N N 105.094 21.429 122.111 -2.502 2.559 0.124 C6 2K9 6 2K9 N1 N1 N 0 1 Y N N 103.817 21.792 122.037 -2.362 1.210 0.071 N1 2K9 7 2K9 C1 C1 C 0 1 N N N 103.060 22.219 123.059 -1.257 0.359 0.029 C1 2K9 8 2K9 N2 N2 N 0 1 N N N 101.053 22.512 121.619 -2.691 -1.588 -0.029 N2 2K9 9 2K9 C2 C2 C 0 1 N N N 101.646 22.590 122.824 -1.475 -1.094 -0.026 C2 2K9 10 2K9 C4 C4 C 0 1 Y N N 101.150 22.992 124.040 -0.129 -1.727 -0.056 C4 2K9 11 2K9 C8 C8 C 0 1 Y N N 99.869 23.434 124.336 0.300 -3.038 -0.098 C8 2K9 12 2K9 C12 C12 C 0 1 Y N N 99.595 23.799 125.660 1.664 -3.328 -0.119 C12 2K9 13 2K9 C14 C14 C 0 1 Y N N 100.588 23.719 126.645 2.588 -2.325 -0.098 C14 2K9 14 2K9 C11 C11 C 0 1 Y N N 101.877 23.260 126.332 2.178 -0.983 -0.056 C11 2K9 15 2K9 C7 C7 C 0 1 Y N N 102.151 22.904 125.003 0.811 -0.677 -0.035 C7 2K9 16 2K9 C3 C3 C 0 1 N N N 103.426 22.408 124.464 0.078 0.596 0.029 C3 2K9 17 2K9 C13 C13 C 0 1 Y N N 102.912 23.233 127.407 3.184 0.102 -0.032 C13 2K9 18 2K9 C16 C16 C 0 1 Y N N 103.118 24.427 128.112 3.081 1.173 -0.922 C16 2K9 19 2K9 C18 C18 C 0 1 Y N N 104.070 24.526 129.126 4.022 2.181 -0.895 C18 2K9 20 2K9 C19 C19 C 0 1 Y N N 104.842 23.412 129.433 5.067 2.132 0.011 C19 2K9 21 2K9 C17 C17 C 0 1 Y N N 104.652 22.219 128.725 5.175 1.073 0.895 C17 2K9 22 2K9 C15 C15 C 0 1 Y N N 103.692 22.119 127.709 4.238 0.062 0.882 C15 2K9 23 2K9 H1 H1 H 0 1 N N N 106.345 20.717 120.455 -4.287 3.799 0.185 H1 2K9 24 2K9 H2 H2 H 0 1 N N N 105.742 21.417 122.975 -1.705 3.288 0.146 H2 2K9 25 2K9 H3 H3 H 0 1 N N N 99.109 23.495 123.571 -0.422 -3.841 -0.114 H3 2K9 26 2K9 H4 H4 H 0 1 N N N 98.607 24.146 125.925 1.992 -4.357 -0.151 H4 2K9 27 2K9 H5 H5 H 0 1 N N N 100.359 24.014 127.658 3.641 -2.565 -0.115 H5 2K9 28 2K9 H6 H6 H 0 1 N N N 104.367 22.233 124.964 0.535 1.574 0.064 H6 2K9 29 2K9 H7 H7 H 0 1 N N N 102.523 25.294 127.863 2.266 1.212 -1.629 H7 2K9 30 2K9 H9 H9 H 0 1 N N N 104.205 25.453 129.664 3.943 3.010 -1.582 H9 2K9 31 2K9 H10 H10 H 0 1 N N N 105.585 23.466 130.214 5.801 2.924 0.028 H10 2K9 32 2K9 H11 H11 H 0 1 N N N 105.258 21.358 128.967 5.994 1.041 1.599 H11 2K9 33 2K9 H13 H13 H 0 1 N N N 103.559 21.193 127.169 4.321 -0.762 1.576 H13 2K9 34 # 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 2K9 O1 C9 DOUB N N 1 2K9 N3 C10 SING Y N 2 2K9 N3 C5 DOUB Y N 3 2K9 C9 C5 SING N N 4 2K9 C9 N2 SING N N 5 2K9 C10 C6 DOUB Y N 6 2K9 C5 N1 SING Y N 7 2K9 N2 C2 DOUB N N 8 2K9 N1 C6 SING Y N 9 2K9 N1 C1 SING N N 10 2K9 C2 C1 SING N N 11 2K9 C2 C4 SING N N 12 2K9 C1 C3 DOUB N N 13 2K9 C4 C8 DOUB Y N 14 2K9 C4 C7 SING Y N 15 2K9 C8 C12 SING Y N 16 2K9 C3 C7 SING N N 17 2K9 C7 C11 DOUB Y N 18 2K9 C12 C14 DOUB Y N 19 2K9 C11 C14 SING Y N 20 2K9 C11 C13 SING N N 21 2K9 C13 C15 DOUB Y N 22 2K9 C13 C16 SING Y N 23 2K9 C15 C17 SING Y N 24 2K9 C16 C18 DOUB Y N 25 2K9 C17 C19 DOUB Y N 26 2K9 C18 C19 SING Y N 27 2K9 C10 H1 SING N N 28 2K9 C6 H2 SING N N 29 2K9 C8 H3 SING N N 30 2K9 C12 H4 SING N N 31 2K9 C14 H5 SING N N 32 2K9 C3 H6 SING N N 33 2K9 C16 H7 SING N N 34 2K9 C18 H9 SING N N 35 2K9 C19 H10 SING N N 36 2K9 C17 H11 SING N N 37 2K9 C15 H13 SING N N 38 # 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 2K9 SMILES ACDLabs 12.01 "O=C4N=C2C(=Cc3c(c1ccccc1)cccc23)n5ccnc45" 2K9 InChI InChI 1.03 "InChI=1S/C19H11N3O/c23-19-18-20-9-10-22(18)16-11-15-13(12-5-2-1-3-6-12)7-4-8-14(15)17(16)21-19/h1-11H" 2K9 InChIKey InChI 1.03 SFZNDQGUHVYHPD-UHFFFAOYSA-N 2K9 SMILES_CANONICAL CACTVS 3.385 "O=C1N=C2C(=Cc3c(cccc23)c4ccccc4)n5ccnc15" 2K9 SMILES CACTVS 3.385 "O=C1N=C2C(=Cc3c(cccc23)c4ccccc4)n5ccnc15" 2K9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cccc3c2C=C4C3=NC(=O)c5n4ccn5" 2K9 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cccc3c2C=C4C3=NC(=O)c5n4ccn5" # 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 2K9 "SYSTEMATIC NAME" ACDLabs 12.01 "9-phenyl-4H-imidazo[1,2-a]indeno[1,2-e]pyrazin-4-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 2K9 "Create component" 2013-12-24 RCSB 2K9 "Modify name" 2013-12-24 RCSB 2K9 "Initial release" 2015-03-25 RCSB #