data_AAQ # _chem_comp.id AAQ _chem_comp.name "6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-27 _chem_comp.pdbx_modified_date 2011-06-04 _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 363.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AAQ _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 3GC4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 AAQ N1 N1 N 0 1 Y N N 19.193 17.782 18.083 -3.543 2.506 -0.191 N1 AAQ 1 AAQ C3 C3 C 0 1 Y N N 18.464 17.423 19.190 -3.151 1.176 -0.096 C3 AAQ 2 AAQ C2 C2 C 0 1 Y N N 18.739 17.445 20.556 -3.798 -0.022 -0.316 C2 AAQ 3 AAQ C4 C4 C 0 1 Y N N 17.691 17.090 21.401 -3.110 -1.219 -0.128 C4 AAQ 4 AAQ C5 C5 C 0 1 Y N N 16.455 16.615 20.913 -1.755 -1.210 0.285 C5 AAQ 5 AAQ C6 C6 C 0 1 Y N N 16.242 16.520 19.519 -1.109 0.001 0.505 C6 AAQ 6 AAQ C7 C7 C 0 1 N N N 14.916 16.141 18.900 0.333 0.022 0.945 C7 AAQ 7 AAQ C8 C8 C 0 1 N N N 15.047 14.726 18.361 1.241 0.056 -0.286 C8 AAQ 8 AAQ N2 N2 N 0 1 N N N 14.174 14.500 17.193 2.646 0.076 0.143 N2 AAQ 9 AAQ C9 C9 C 0 1 N N N 12.740 14.319 17.572 3.549 0.108 -1.015 C9 AAQ 10 AAQ C10 C10 C 0 1 Y N N 11.953 15.476 17.036 4.978 0.128 -0.537 C10 AAQ 11 AAQ C11 C11 C 0 1 Y N N 11.707 16.587 17.836 5.656 -1.059 -0.334 C11 AAQ 12 AAQ C12 C12 C 0 1 Y N N 10.978 17.678 17.366 6.966 -1.041 0.105 C12 AAQ 13 AAQ C13 C13 C 0 1 Y N N 10.496 17.628 16.064 7.600 0.166 0.340 C13 AAQ 14 AAQ C14 C14 C 0 1 Y N N 10.738 16.520 15.253 6.922 1.353 0.135 C14 AAQ 15 AAQ C15 C15 C 0 1 Y N N 11.466 15.434 15.729 5.613 1.335 -0.308 C15 AAQ 16 AAQ C16 C16 C 0 1 Y N N 17.268 16.962 18.664 -1.801 1.196 0.316 C16 AAQ 17 AAQ N3 N3 N 0 1 Y N N 17.258 17.055 17.295 -1.446 2.500 0.449 N3 AAQ 18 AAQ C17 C17 C 0 1 Y N N 18.380 17.650 16.979 -2.465 3.269 0.152 C17 AAQ 19 AAQ N4 N4 N 0 1 N N N 18.911 17.860 15.761 -2.450 4.646 0.181 N4 AAQ 20 AAQ C1 C1 C 0 1 N N N 18.082 17.721 14.595 -3.655 5.399 -0.174 C1 AAQ 21 AAQ N5 N5 N 0 1 N N N 15.421 16.318 21.832 -1.111 -2.393 0.460 N5 AAQ 22 AAQ C18 C18 C 0 1 N N N 15.564 16.503 23.118 -1.713 -3.536 0.256 C18 AAQ 23 AAQ N6 N6 N 0 1 N N N 14.614 16.081 24.031 -1.002 -4.694 0.452 N6 AAQ 24 AAQ N7 N7 N 0 1 N N N 16.764 16.945 23.645 -3.015 -3.631 -0.144 N7 AAQ 25 AAQ C19 C19 C 0 1 N N N 17.875 17.208 22.854 -3.756 -2.519 -0.350 C19 AAQ 26 AAQ O1 O1 O 0 1 N N N 18.977 17.514 23.312 -4.918 -2.592 -0.705 O1 AAQ 27 AAQ HN1 HN1 H 0 1 N N N 20.146 18.086 18.079 -4.418 2.831 -0.456 HN1 AAQ 28 AAQ H2 H2 H 0 1 N N N 19.711 17.722 20.938 -4.831 -0.032 -0.631 H2 AAQ 29 AAQ H7 H7 H 0 1 N N N 14.119 16.185 19.657 0.514 0.908 1.554 H7 AAQ 30 AAQ H7A H7A H 0 1 N N N 14.656 16.839 18.091 0.547 -0.872 1.531 H7A AAQ 31 AAQ H8 H8 H 0 1 N N N 16.091 14.560 18.058 1.060 -0.830 -0.895 H8 AAQ 32 AAQ H8A H8A H 0 1 N N N 14.744 14.028 19.155 1.026 0.949 -0.872 H8A AAQ 33 AAQ HN2 HN2 H 0 1 N N N 14.243 15.294 16.589 2.824 0.853 0.762 HN2 AAQ 34 AAQ H9 H9 H 0 1 N N N 12.358 13.380 17.145 3.384 -0.777 -1.629 H9 AAQ 35 AAQ H9A H9A H 0 1 N N N 12.644 14.276 18.667 3.351 1.002 -1.606 H9A AAQ 36 AAQ H11 H11 H 0 1 N N N 12.090 16.605 18.846 5.161 -2.001 -0.517 H11 AAQ 37 AAQ H12 H12 H 0 1 N N N 10.793 18.536 17.995 7.496 -1.968 0.264 H12 AAQ 38 AAQ H13 H13 H 0 1 N N N 9.926 18.459 15.675 8.624 0.180 0.683 H13 AAQ 39 AAQ H14 H14 H 0 1 N N N 10.356 16.505 14.243 7.417 2.296 0.319 H14 AAQ 40 AAQ H15 H15 H 0 1 N N N 11.650 14.576 15.100 5.085 2.263 -0.471 H15 AAQ 41 AAQ HN4 HN4 H 0 1 N N N 19.242 18.804 15.759 -1.641 5.116 0.436 HN4 AAQ 42 AAQ H1 H1 H 0 1 N N N 17.025 17.685 14.898 -3.452 6.467 -0.093 H1 AAQ 43 AAQ H1A H1A H 0 1 N N N 18.243 18.580 13.926 -3.944 5.161 -1.198 H1A AAQ 44 AAQ H1B H1B H 0 1 N N N 18.344 16.791 14.068 -4.464 5.130 0.504 H1B AAQ 45 AAQ HN6 HN6 H 0 1 N N N 14.895 16.309 24.963 -0.075 -4.652 0.736 HN6 AAQ 46 AAQ HN6A HN6A H 0 0 N N N 13.763 15.613 23.792 -1.426 -5.554 0.307 HN6A AAQ 47 AAQ HN7 HN7 H 0 1 N N N 16.834 17.080 24.633 -3.412 -4.505 -0.281 HN7 AAQ 48 # 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 AAQ N1 C3 SING Y N 1 AAQ N1 C17 SING Y N 2 AAQ C3 C2 DOUB Y N 3 AAQ C3 C16 SING Y N 4 AAQ C2 C4 SING Y N 5 AAQ C4 C5 DOUB Y N 6 AAQ C4 C19 SING N N 7 AAQ C5 C6 SING Y N 8 AAQ C5 N5 SING N N 9 AAQ C6 C7 SING N N 10 AAQ C6 C16 DOUB Y N 11 AAQ C7 C8 SING N N 12 AAQ C8 N2 SING N N 13 AAQ N2 C9 SING N N 14 AAQ C9 C10 SING N N 15 AAQ C10 C11 DOUB Y N 16 AAQ C10 C15 SING Y N 17 AAQ C11 C12 SING Y N 18 AAQ C12 C13 DOUB Y N 19 AAQ C13 C14 SING Y N 20 AAQ C14 C15 DOUB Y N 21 AAQ C16 N3 SING Y N 22 AAQ N3 C17 DOUB Y N 23 AAQ C17 N4 SING N N 24 AAQ N4 C1 SING N N 25 AAQ N5 C18 DOUB N N 26 AAQ C18 N6 SING N N 27 AAQ C18 N7 SING N N 28 AAQ N7 C19 SING N N 29 AAQ C19 O1 DOUB N N 30 AAQ N1 HN1 SING N N 31 AAQ C2 H2 SING N N 32 AAQ C7 H7 SING N N 33 AAQ C7 H7A SING N N 34 AAQ C8 H8 SING N N 35 AAQ C8 H8A SING N N 36 AAQ N2 HN2 SING N N 37 AAQ C9 H9 SING N N 38 AAQ C9 H9A SING N N 39 AAQ C11 H11 SING N N 40 AAQ C12 H12 SING N N 41 AAQ C13 H13 SING N N 42 AAQ C14 H14 SING N N 43 AAQ C15 H15 SING N N 44 AAQ N4 HN4 SING N N 45 AAQ C1 H1 SING N N 46 AAQ C1 H1A SING N N 47 AAQ C1 H1B SING N N 48 AAQ N6 HN6 SING N N 49 AAQ N6 HN6A SING N N 50 AAQ N7 HN7 SING N N 51 # 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 AAQ SMILES ACDLabs 10.04 "O=C1c3c(N=C(N1)N)c(c2nc(NC)nc2c3)CCNCc4ccccc4" AAQ SMILES_CANONICAL CACTVS 3.341 "CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCc4ccccc4)c2n1)N" AAQ SMILES CACTVS 3.341 "CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCc4ccccc4)c2n1)N" AAQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNc1[nH]c2cc3c(c(c2n1)CCNCc4ccccc4)N=C(NC3=O)N" AAQ SMILES "OpenEye OEToolkits" 1.5.0 "CNc1[nH]c2cc3c(c(c2n1)CCNCc4ccccc4)N=C(NC3=O)N" AAQ InChI InChI 1.03 "InChI=1S/C19H21N7O/c1-21-19-23-14-9-13-15(24-18(20)26-17(13)27)12(16(14)25-19)7-8-22-10-11-5-3-2-4-6-11/h2-6,9,22H,7-8,10H2,1H3,(H2,21,23,25)(H3,20,24,26,27)" AAQ InChIKey InChI 1.03 OCMHTFVKOKFMET-UHFFFAOYSA-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 AAQ "SYSTEMATIC NAME" ACDLabs 10.04 "6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" AAQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-amino-2-methylamino-4-[2-(phenylmethylamino)ethyl]-1,7-dihydroimidazo[5,4-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 AAQ "Create component" 2009-02-27 PDBJ AAQ "Modify aromatic_flag" 2011-06-04 RCSB AAQ "Modify descriptor" 2011-06-04 RCSB #