data_0EX # _chem_comp.id 0EX _chem_comp.name "6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-10 _chem_comp.pdbx_modified_date 2013-08-30 _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 453.539 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0EX _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 4GI4 _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 0EX N1 N1 N 0 1 Y N N 19.182 18.031 18.112 2.404 1.045 0.027 N1 0EX 1 0EX C3 C3 C 0 1 Y N N 18.349 17.679 19.145 1.206 1.748 0.043 C3 0EX 2 0EX C2 C2 C 0 1 Y N N 18.591 17.651 20.529 0.871 3.057 -0.235 C2 0EX 3 0EX C4 C4 C 0 1 Y N N 17.533 17.267 21.365 -0.457 3.466 -0.123 C4 0EX 4 0EX C5 C5 C 0 1 Y N N 16.251 16.924 20.899 -1.459 2.544 0.273 C5 0EX 5 0EX C6 C6 C 0 1 Y N N 16.026 16.906 19.501 -1.114 1.227 0.551 C6 0EX 6 0EX C7 C7 C 0 1 N N N 14.725 16.361 18.941 -2.171 0.240 0.972 C7 0EX 7 0EX C8 C8 C 0 1 N N N 14.926 15.022 18.209 -2.753 -0.444 -0.267 C8 0EX 8 0EX N2 N2 N 0 1 N N N 13.957 14.918 17.113 -3.784 -1.407 0.144 N2 0EX 9 0EX C9 C9 C 0 1 N N N 12.583 14.857 17.625 -4.365 -2.085 -1.022 C9 0EX 10 0EX C10 C10 C 0 1 Y N N 11.656 15.735 16.812 -5.417 -3.062 -0.563 C10 0EX 11 0EX C11 C11 C 0 1 Y N N 11.407 17.058 17.191 -6.731 -2.653 -0.435 C11 0EX 12 0EX C12 C12 C 0 1 Y N N 10.588 17.870 16.401 -7.695 -3.549 -0.013 C12 0EX 13 0EX C13 C13 C 0 1 Y N N 10.018 17.366 15.232 -7.345 -4.854 0.282 C13 0EX 14 0EX C14 C14 C 0 1 Y N N 10.244 16.045 14.845 -6.031 -5.262 0.153 C14 0EX 15 0EX C15 C15 C 0 1 Y N N 11.078 15.242 15.629 -5.068 -4.368 -0.275 C15 0EX 16 0EX C16 C16 C 0 1 Y N N 17.129 17.214 18.671 0.216 0.824 0.438 C16 0EX 17 0EX N3 N3 N 0 1 Y N N 17.202 17.472 17.315 0.841 -0.365 0.638 N3 0EX 18 0EX C17 C17 C 0 1 Y N N 18.484 17.837 17.010 2.122 -0.239 0.393 C17 0EX 19 0EX N4 N4 N 0 1 N N N 18.901 18.041 15.750 3.049 -1.252 0.497 N4 0EX 20 0EX C1 C1 C 0 1 N N N 18.137 17.967 14.529 4.458 -0.989 0.194 C1 0EX 21 0EX N5 N5 N 0 1 N N N 15.256 16.503 21.802 -2.744 2.972 0.373 N5 0EX 22 0EX C18 C18 C 0 1 N N N 15.466 16.571 23.075 -3.074 4.210 0.112 C18 0EX 23 0EX N6 N6 N 0 1 N N N 14.487 16.315 23.976 -4.393 4.575 0.234 N6 0EX 24 0EX N7 N7 N 0 1 N N N 16.636 17.043 23.592 -2.171 5.159 -0.274 N7 0EX 25 0EX C19 C19 C 0 1 N N N 17.726 17.345 22.820 -0.861 4.848 -0.408 C19 0EX 26 0EX O1 O1 O 0 1 N N N 18.782 17.723 23.308 -0.047 5.685 -0.752 O1 0EX 27 0EX H1 H1 H 0 1 N N N 20.122 18.365 18.181 3.277 1.399 -0.204 H1 0EX 28 0EX H2 H2 H 0 1 N N N 19.557 17.916 20.934 1.633 3.761 -0.536 H2 0EX 29 0EX H3 H3 H 0 1 N N N 14.309 17.093 18.233 -1.728 -0.510 1.627 H3 0EX 30 0EX H4 H4 H 0 1 N N N 14.018 16.210 19.770 -2.966 0.764 1.504 H4 0EX 31 0EX H5 H5 H 0 1 N N N 14.774 14.191 18.914 -3.196 0.306 -0.922 H5 0EX 32 0EX H6 H6 H 0 1 N N N 15.947 14.975 17.802 -1.958 -0.968 -0.799 H6 0EX 33 0EX H7 H7 H 0 1 N N N 14.147 14.089 16.587 -4.499 -0.957 0.695 H7 0EX 34 0EX H9 H9 H 0 1 N N N 12.574 15.198 18.671 -4.820 -1.346 -1.683 H9 0EX 35 0EX H10 H10 H 0 1 N N N 12.227 13.817 17.575 -3.582 -2.619 -1.560 H10 0EX 36 0EX H11 H11 H 0 1 N N N 11.848 17.453 18.095 -7.005 -1.634 -0.664 H11 0EX 37 0EX H12 H12 H 0 1 N N N 10.396 18.891 16.697 -8.722 -3.230 0.088 H12 0EX 38 0EX H13 H13 H 0 1 N N N 9.396 18.004 14.621 -8.098 -5.554 0.612 H13 0EX 39 0EX H14 H14 H 0 1 N N N 9.782 15.648 13.953 -5.757 -6.281 0.384 H14 0EX 40 0EX H15 H15 H 0 1 N N N 11.281 14.227 15.321 -4.041 -4.687 -0.375 H15 0EX 41 0EX H17 H17 H 0 1 N N N 19.643 17.383 15.622 2.769 -2.139 0.771 H17 0EX 42 0EX H18 H18 H 0 1 N N N 17.518 18.872 14.611 4.551 -0.652 -0.838 H18 0EX 43 0EX H19 H19 H 0 1 N N N 18.923 18.128 13.777 4.836 -0.217 0.864 H19 0EX 44 0EX H21 H21 H 0 1 N N N 13.571 16.065 23.662 -5.054 3.919 0.507 H21 0EX 45 0EX H22 H22 H 0 1 N N N 14.680 16.376 24.955 -4.663 5.487 0.047 H22 0EX 46 0EX H23 H23 H 0 1 N N N 16.701 17.175 24.581 -2.471 6.063 -0.454 H23 0EX 47 0EX C20 C20 C 0 1 N N N ? ? ? 5.269 -2.273 0.387 C20 0EX 48 0EX C21 C21 C 0 1 Y N N ? ? ? 6.718 -2.002 0.076 C21 0EX 49 0EX C22 C22 C 0 1 Y N N ? ? ? 7.574 -1.586 1.078 C22 0EX 50 0EX C23 C23 C 0 1 Y N N ? ? ? 8.904 -1.338 0.793 C23 0EX 51 0EX C24 C24 C 0 1 Y N N ? ? ? 9.378 -1.507 -0.495 C24 0EX 52 0EX C25 C25 C 0 1 Y N N ? ? ? 8.522 -1.925 -1.497 C25 0EX 53 0EX C26 C26 C 0 1 Y N N ? ? ? 7.193 -2.177 -1.210 C26 0EX 54 0EX H8 H8 H 0 1 N N N ? ? ? 5.175 -2.610 1.420 H8 0EX 55 0EX H16 H16 H 0 1 N N N ? ? ? 4.891 -3.045 -0.283 H16 0EX 56 0EX H20 H20 H 0 1 N N N ? ? ? 7.204 -1.453 2.084 H20 0EX 57 0EX H24 H24 H 0 1 N N N ? ? ? 9.573 -1.012 1.576 H24 0EX 58 0EX H25 H25 H 0 1 N N N ? ? ? 10.417 -1.313 -0.718 H25 0EX 59 0EX H26 H26 H 0 1 N N N ? ? ? 8.892 -2.057 -2.503 H26 0EX 60 0EX H27 H27 H 0 1 N N N ? ? ? 6.525 -2.503 -1.993 H27 0EX 61 # 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 0EX C1 N4 SING N N 1 0EX C14 C13 DOUB Y N 2 0EX C14 C15 SING Y N 3 0EX C13 C12 SING Y N 4 0EX C15 C10 DOUB Y N 5 0EX N4 C17 SING N N 6 0EX C12 C11 DOUB Y N 7 0EX C10 C11 SING Y N 8 0EX C10 C9 SING N N 9 0EX C17 N3 DOUB Y N 10 0EX C17 N1 SING Y N 11 0EX N2 C9 SING N N 12 0EX N2 C8 SING N N 13 0EX N3 C16 SING Y N 14 0EX N1 C3 SING Y N 15 0EX C8 C7 SING N N 16 0EX C16 C3 DOUB Y N 17 0EX C16 C6 SING Y N 18 0EX C7 C6 SING N N 19 0EX C3 C2 SING Y N 20 0EX C6 C5 DOUB Y N 21 0EX C2 C4 DOUB Y N 22 0EX C5 C4 SING Y N 23 0EX C5 N5 SING N N 24 0EX C4 C19 SING N N 25 0EX N5 C18 DOUB N N 26 0EX C19 O1 DOUB N N 27 0EX C19 N7 SING N N 28 0EX C18 N7 SING N N 29 0EX C18 N6 SING N N 30 0EX N1 H1 SING N N 31 0EX C2 H2 SING N N 32 0EX C7 H3 SING N N 33 0EX C7 H4 SING N N 34 0EX C8 H5 SING N N 35 0EX C8 H6 SING N N 36 0EX N2 H7 SING N N 37 0EX C9 H9 SING N N 38 0EX C9 H10 SING N N 39 0EX C11 H11 SING N N 40 0EX C12 H12 SING N N 41 0EX C13 H13 SING N N 42 0EX C14 H14 SING N N 43 0EX C15 H15 SING N N 44 0EX N4 H17 SING N N 45 0EX C1 H18 SING N N 46 0EX C1 H19 SING N N 47 0EX N6 H21 SING N N 48 0EX N6 H22 SING N N 49 0EX N7 H23 SING N N 50 0EX C1 C20 SING N N 51 0EX C20 C21 SING N N 52 0EX C21 C22 SING Y N 53 0EX C22 C23 DOUB Y N 54 0EX C23 C24 SING Y N 55 0EX C24 C25 DOUB Y N 56 0EX C25 C26 SING Y N 57 0EX C26 C21 DOUB Y N 58 0EX C20 H8 SING N N 59 0EX C20 H16 SING N N 60 0EX C22 H20 SING N N 61 0EX C23 H24 SING N N 62 0EX C24 H25 SING N N 63 0EX C25 H26 SING N N 64 0EX C26 H27 SING N N 65 # 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 0EX SMILES ACDLabs 12.01 "O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCc4ccccc4)NCCc5ccccc5" 0EX InChI InChI 1.03 "InChI=1S/C26H27N7O/c27-25-31-22-19(12-13-28-16-18-9-5-2-6-10-18)23-21(15-20(22)24(34)33-25)30-26(32-23)29-14-11-17-7-3-1-4-8-17/h1-10,15,28H,11-14,16H2,(H2,29,30,32)(H3,27,31,33,34)" 0EX InChIKey InChI 1.03 YCQZLEKKVPSANH-UHFFFAOYSA-N 0EX SMILES_CANONICAL CACTVS 3.370 "NC1=Nc2c(CCNCc3ccccc3)c4nc(NCCc5ccccc5)[nH]c4cc2C(=O)N1" 0EX SMILES CACTVS 3.370 "NC1=Nc2c(CCNCc3ccccc3)c4nc(NCCc5ccccc5)[nH]c4cc2C(=O)N1" 0EX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCNc2[nH]c3cc4c(c(c3n2)CCNCc5ccccc5)N=C(NC4=O)N" 0EX SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCNc2[nH]c3cc4c(c(c3n2)CCNCc5ccccc5)N=C(NC4=O)N" # 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 0EX "SYSTEMATIC NAME" ACDLabs 12.01 "6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" 0EX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-azanyl-2-(2-phenylethylamino)-4-[2-[(phenylmethyl)amino]ethyl]-1,7-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 0EX "Create component" 2012-08-10 RCSB 0EX "Initial release" 2013-09-04 RCSB #