data_AEK # _chem_comp.id AEK _chem_comp.name "4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-12 _chem_comp.pdbx_modified_date 2012-06-22 _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 340.423 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AEK _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 3SM0 _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 AEK N1 N1 N 0 1 N N N 19.063 18.286 16.173 1.811 4.630 0.214 N1 AEK 1 AEK N3 N3 N 0 1 N N N 14.110 14.776 17.700 -2.603 -0.692 -0.525 N3 AEK 2 AEK C4 C4 C 0 1 Y N N 16.341 16.923 19.957 1.130 -0.146 -0.563 C4 AEK 3 AEK C5 C5 C 0 1 N N N 15.017 16.429 19.365 -0.258 -0.318 -1.124 C5 AEK 4 AEK C6 C6 C 0 1 N N N 15.240 15.107 18.595 -1.250 -0.524 0.022 C6 AEK 5 AEK C7 C7 C 0 1 N N N 12.759 14.949 18.286 -3.584 -0.893 0.550 C7 AEK 6 AEK C8 C8 C 0 1 N N N 11.647 14.775 17.187 -4.978 -1.064 -0.058 C8 AEK 7 AEK C10 C10 C 0 1 N N N 9.320 15.282 16.714 -7.043 -0.267 1.039 C10 AEK 8 AEK C13 C13 C 0 1 Y N N 16.659 16.910 21.320 1.947 -1.256 -0.367 C13 AEK 9 AEK C15 C15 C 0 1 N N N 18.146 17.266 23.281 4.080 -2.283 0.352 C15 AEK 10 AEK C17 C17 C 0 1 Y N N 18.929 17.773 20.930 3.717 0.184 0.485 C17 AEK 11 AEK C1 C1 C 0 1 N N N 18.251 18.103 14.956 0.549 5.236 -0.216 C1 AEK 12 AEK C2 C2 C 0 1 Y N N 18.579 17.988 17.404 1.983 3.265 0.134 C2 AEK 13 AEK N2 N2 N 0 1 Y N N 17.372 17.513 17.754 1.045 2.382 -0.323 N2 AEK 14 AEK C3 C3 C 0 1 Y N N 17.356 17.377 19.111 1.599 1.116 -0.246 C3 AEK 15 AEK C9 C9 C 0 1 N N N 10.229 14.744 17.819 -5.997 -1.400 1.046 C9 AEK 16 AEK C11 C11 C 0 1 N N N 10.158 16.229 15.844 -6.959 0.319 -0.393 C11 AEK 17 AEK C12 C12 C 0 1 N N N 11.635 16.045 16.277 -5.442 0.261 -0.697 C12 AEK 18 AEK N4 N4 N 0 1 N N N 15.717 16.482 22.200 1.522 -2.509 -0.672 N4 AEK 19 AEK C14 C14 C 0 1 N N N 15.949 16.445 23.481 2.279 -3.547 -0.492 C14 AEK 20 AEK N5 N5 N 0 1 N N N 17.119 16.818 24.064 3.541 -3.476 0.009 N5 AEK 21 AEK O1 O1 O 0 1 N N N 19.216 17.613 23.771 5.208 -2.205 0.802 O1 AEK 22 AEK C16 C16 C 0 1 Y N N 17.920 17.323 21.795 3.250 -1.084 0.161 C16 AEK 23 AEK C18 C18 C 0 1 Y N N 18.592 17.780 19.580 2.898 1.290 0.275 C18 AEK 24 AEK N6 N6 N 0 1 Y N N 19.314 18.146 18.518 3.069 2.623 0.484 N6 AEK 25 AEK HN3 HN3 H 0 1 N N N 14.204 13.815 17.440 -2.633 -1.452 -1.189 HN3 AEK 26 AEK H5 H5 H 0 1 N N N 14.297 16.258 20.179 -0.535 0.573 -1.688 H5 AEK 27 AEK H5A H5A H 0 1 N N N 14.622 17.189 18.675 -0.279 -1.186 -1.783 H5A AEK 28 AEK H6 H6 H 0 1 N N N 15.356 14.293 19.326 -1.230 0.344 0.681 H6 AEK 29 AEK H6A H6A H 0 1 N N N 16.150 15.208 17.985 -0.973 -1.415 0.586 H6A AEK 30 AEK H7 H7 H 0 1 N N N 12.609 14.193 19.071 -3.323 -1.787 1.117 H7 AEK 31 AEK H7A H7A H 0 1 N N N 12.682 15.958 18.718 -3.580 -0.028 1.212 H7A AEK 32 AEK H8 H8 H 0 1 N N N 11.868 13.842 16.647 -4.964 -1.856 -0.806 H8 AEK 33 AEK H10 H10 H 0 1 N N N 8.933 14.452 16.105 -8.040 -0.666 1.229 H10 AEK 34 AEK H10A H10A H 0 0 N N N 8.471 15.825 17.154 -6.790 0.492 1.779 H10A AEK 35 AEK H17 H17 H 0 1 N N N 19.898 18.091 21.286 4.712 0.312 0.888 H17 AEK 36 AEK H1 H1 H 0 1 N N N 18.837 18.405 14.075 -0.269 4.832 0.381 H1 AEK 37 AEK H1A H1A H 0 1 N N N 17.966 17.045 14.861 0.599 6.316 -0.079 H1A AEK 38 AEK H9 H9 H 0 1 N N N 9.943 13.723 18.111 -6.478 -2.354 0.832 H9 AEK 39 AEK H9A H9A H 0 1 N N N 10.179 15.373 18.720 -5.498 -1.441 2.014 H9A AEK 40 AEK H11 H11 H 0 1 N N N 10.037 15.979 14.780 -7.518 -0.298 -1.096 H11 AEK 41 AEK H11A H11A H 0 0 N N N 9.841 17.271 15.997 -7.318 1.349 -0.410 H11A AEK 42 AEK H12 H12 H 0 1 N N N 12.285 15.905 15.401 -4.928 1.106 -0.238 H12 AEK 43 AEK H12A H12A H 0 0 N N N 11.993 16.926 16.830 -5.269 0.247 -1.773 H12A AEK 44 AEK H14 H14 H 0 1 N N N 15.157 16.093 24.125 1.886 -4.519 -0.754 H14 AEK 45 AEK HN5 HN5 H 0 1 N N N 17.227 16.765 25.057 4.060 -4.287 0.122 HN5 AEK 46 AEK HN2 HN2 H 0 1 N N N 16.620 17.298 17.131 0.156 2.603 -0.643 HN2 AEK 47 AEK H23 H23 H 0 1 N N N 19.288 19.260 16.202 2.528 5.191 0.551 H23 AEK 48 AEK H24 H24 H 0 1 N N N 17.345 18.723 15.024 0.377 5.010 -1.268 H24 AEK 49 # 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 AEK N1 C2 SING N N 1 AEK N3 C7 SING N N 2 AEK N3 C6 SING N N 3 AEK N3 HN3 SING N N 4 AEK C4 C13 SING Y N 5 AEK C5 C4 SING N N 6 AEK C5 H5 SING N N 7 AEK C5 H5A SING N N 8 AEK C6 C5 SING N N 9 AEK C6 H6 SING N N 10 AEK C6 H6A SING N N 11 AEK C7 H7 SING N N 12 AEK C7 H7A SING N N 13 AEK C8 C7 SING N N 14 AEK C8 C9 SING N N 15 AEK C8 H8 SING N N 16 AEK C10 C9 SING N N 17 AEK C10 H10 SING N N 18 AEK C10 H10A SING N N 19 AEK C13 C16 DOUB Y N 20 AEK C13 N4 SING N N 21 AEK C15 O1 DOUB N N 22 AEK C15 N5 SING N N 23 AEK C17 C16 SING Y N 24 AEK C17 H17 SING N N 25 AEK C1 N1 SING N N 26 AEK C1 H1 SING N N 27 AEK C1 H1A SING N N 28 AEK C2 N2 SING Y N 29 AEK C2 N6 DOUB Y N 30 AEK N2 C3 SING Y N 31 AEK N2 HN2 SING N N 32 AEK C3 C4 DOUB Y N 33 AEK C3 C18 SING Y N 34 AEK C9 H9 SING N N 35 AEK C9 H9A SING N N 36 AEK C11 C10 SING N N 37 AEK C11 C12 SING N N 38 AEK C11 H11 SING N N 39 AEK C11 H11A SING N N 40 AEK C12 C8 SING N N 41 AEK C12 H12 SING N N 42 AEK C12 H12A SING N N 43 AEK N4 C14 DOUB N N 44 AEK C14 N5 SING N N 45 AEK C14 H14 SING N N 46 AEK N5 HN5 SING N N 47 AEK C16 C15 SING N N 48 AEK C18 C17 DOUB Y N 49 AEK N6 C18 SING Y N 50 AEK N1 H23 SING N N 51 AEK C1 H24 SING N N 52 # 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 AEK SMILES ACDLabs 12.01 "O=C2c3cc1nc(NC)nc1c(c3N=CN2)CCNCC4CCCC4" AEK InChI InChI 1.03 "InChI=1S/C18H24N6O/c1-19-18-23-14-8-13-15(21-10-22-17(13)25)12(16(14)24-18)6-7-20-9-11-4-2-3-5-11/h8,10-11,20H,2-7,9H2,1H3,(H2,19,23,24)(H,21,22,25)" AEK InChIKey InChI 1.03 IEHXPXUWCFKZTR-UHFFFAOYSA-N AEK SMILES_CANONICAL CACTVS 3.370 "CNc1[nH]c2c(CCNCC3CCCC3)c4N=CNC(=O)c4cc2n1" AEK SMILES CACTVS 3.370 "CNc1[nH]c2c(CCNCC3CCCC3)c4N=CNC(=O)c4cc2n1" AEK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CNc1[nH]c2c(n1)cc3c(c2CCNCC4CCCC4)N=CNC3=O" AEK SMILES "OpenEye OEToolkits" 1.7.2 "CNc1[nH]c2c(n1)cc3c(c2CCNCC4CCCC4)N=CNC3=O" # 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 AEK "SYSTEMATIC NAME" ACDLabs 12.01 "4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" AEK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-[2-(cyclopentylmethylamino)ethyl]-2-(methylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-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 AEK "Create component" 2011-07-12 RCSB #