data_S79 # _chem_comp.id S79 _chem_comp.name "6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-08-23 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 356.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S79 _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 2QZR _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 S79 N1 N1 N 0 1 N N N 14.024 15.832 25.027 -7.534 -0.617 1.540 N1 S79 1 S79 C8 C8 C 0 1 N N N 14.959 16.241 24.042 -6.404 -0.272 0.839 C8 S79 2 S79 N2 N2 N 0 1 N N N 14.598 16.158 22.744 -5.248 -0.714 1.264 N2 S79 3 S79 C4 C4 C 0 1 Y N N 15.470 16.536 21.787 -4.093 -0.416 0.617 C4 S79 4 S79 C5 C5 C 0 1 Y N N 15.105 16.469 20.320 -2.866 -0.890 1.074 C5 S79 5 S79 C6 C6 C 0 1 Y N N 16.112 16.901 19.384 -1.708 -0.568 0.390 C6 S79 6 S79 N3 N3 N 0 1 Y N N 15.962 16.932 18.061 -0.373 -0.876 0.585 N3 S79 7 S79 C9 C9 C 0 1 Y N N 17.069 17.370 17.601 0.335 -0.275 -0.418 C9 S79 8 S79 N4 N4 N 0 1 N N N 17.307 17.530 16.278 1.703 -0.346 -0.573 N4 S79 9 S79 C17 C17 C 0 1 N N N 16.117 17.654 15.460 2.510 -1.109 0.382 C17 S79 10 S79 C18 C18 C 0 1 Y N N 16.439 18.428 14.189 3.963 -1.027 -0.009 C18 S79 11 S79 C20 C20 C 0 1 Y N N 16.912 19.743 14.236 4.720 0.112 0.318 C20 S79 12 S79 C26 C26 C 0 1 Y N N 17.118 20.404 15.450 4.149 1.193 1.010 C26 S79 13 S79 C25 C25 C 0 1 Y N N 17.602 21.715 15.475 4.913 2.279 1.310 C25 S79 14 S79 C24 C24 C 0 1 Y N N 17.868 22.386 14.280 6.255 2.336 0.940 C24 S79 15 S79 C23 C23 C 0 1 Y N N 17.661 21.729 13.064 6.842 1.308 0.268 C23 S79 16 S79 C21 C21 C 0 1 Y N N 17.181 20.416 13.038 6.085 0.170 -0.059 C21 S79 17 S79 C22 C22 C 0 1 Y N N 16.982 19.776 11.811 6.656 -0.912 -0.751 C22 S79 18 S79 C27 C27 C 0 1 Y N N 16.504 18.461 11.769 5.893 -1.998 -1.049 C27 S79 19 S79 C19 C19 C 0 1 Y N N 16.228 17.787 12.961 4.551 -2.058 -0.676 C19 S79 20 S79 N5 N5 N 0 1 Y N N 18.020 17.683 18.498 -0.477 0.376 -1.211 N5 S79 21 S79 C1 C1 C 0 1 Y N N 17.199 17.309 19.700 -1.757 0.236 -0.768 C1 S79 22 S79 C2 C2 C 0 1 Y N N 17.685 17.415 21.056 -2.978 0.713 -1.232 C2 S79 23 S79 C3 C3 C 0 1 Y N N 16.734 16.998 22.151 -4.145 0.392 -0.546 C3 S79 24 S79 C7 C7 C 0 1 N N N 17.074 17.063 23.504 -5.458 0.872 -0.997 C7 S79 25 S79 O1 O1 O 0 1 N N N 18.338 17.512 23.879 -5.568 1.570 -1.989 O1 S79 26 S79 N6 N6 N 0 1 N N N 16.174 16.684 24.431 -6.541 0.511 -0.271 N6 S79 27 S79 HN11 1HN1 H 0 0 N N N 13.174 15.525 24.599 -8.403 -0.305 1.243 HN11 S79 28 S79 HN12 2HN1 H 0 0 N N N 14.192 15.849 26.013 -7.463 -1.175 2.330 HN12 S79 29 S79 H5 H5 H 0 1 N N N 14.139 16.115 19.991 -2.819 -1.507 1.960 H5 S79 30 S79 HN3 HN3 H 0 1 N N N 15.152 16.668 17.538 -0.007 -1.417 1.302 HN3 S79 31 S79 HN4 HN4 H 0 1 N N N 17.814 16.729 15.960 2.132 0.110 -1.314 HN4 S79 32 S79 H171 1H17 H 0 0 N N N 15.341 18.190 16.026 2.379 -0.694 1.382 H171 S79 33 S79 H172 2H17 H 0 0 N N N 15.756 16.650 15.191 2.191 -2.151 0.377 H172 S79 34 S79 H26 H26 H 0 1 N N N 16.901 19.897 16.378 3.110 1.162 1.303 H26 S79 35 S79 H25 H25 H 0 1 N N N 17.770 22.210 16.420 4.472 3.109 1.842 H25 S79 36 S79 H24 H24 H 0 1 N N N 18.230 23.403 14.295 6.839 3.210 1.189 H24 S79 37 S79 H23 H23 H 0 1 N N N 17.874 22.240 12.136 7.883 1.367 -0.013 H23 S79 38 S79 H22 H22 H 0 1 N N N 17.198 20.299 10.891 7.695 -0.881 -1.044 H22 S79 39 S79 H27 H27 H 0 1 N N N 16.349 17.970 10.820 6.334 -2.828 -1.581 H27 S79 40 S79 H19 H19 H 0 1 N N N 15.853 16.775 12.936 3.968 -2.932 -0.925 H19 S79 41 S79 H2 H2 H 0 1 N N N 18.679 17.775 21.275 -3.020 1.330 -2.118 H2 S79 42 S79 HN6 HN6 H 0 1 N N N 16.404 16.730 25.403 -7.423 0.808 -0.544 HN6 S79 43 # 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 S79 C27 C22 DOUB Y N 1 S79 C27 C19 SING Y N 2 S79 C22 C21 SING Y N 3 S79 C19 C18 DOUB Y N 4 S79 C21 C23 DOUB Y N 5 S79 C21 C20 SING Y N 6 S79 C23 C24 SING Y N 7 S79 C18 C20 SING Y N 8 S79 C18 C17 SING N N 9 S79 C20 C26 DOUB Y N 10 S79 C24 C25 DOUB Y N 11 S79 C26 C25 SING Y N 12 S79 C17 N4 SING N N 13 S79 N4 C9 SING N N 14 S79 C9 N3 SING Y N 15 S79 C9 N5 DOUB Y N 16 S79 N3 C6 SING Y N 17 S79 N5 C1 SING Y N 18 S79 C6 C1 DOUB Y N 19 S79 C6 C5 SING Y N 20 S79 C1 C2 SING Y N 21 S79 C5 C4 DOUB Y N 22 S79 C2 C3 DOUB Y N 23 S79 C4 C3 SING Y N 24 S79 C4 N2 SING N N 25 S79 C3 C7 SING N N 26 S79 N2 C8 DOUB N N 27 S79 C7 O1 DOUB N N 28 S79 C7 N6 SING N N 29 S79 C8 N6 SING N N 30 S79 C8 N1 SING N N 31 S79 N1 HN11 SING N N 32 S79 N1 HN12 SING N N 33 S79 C5 H5 SING N N 34 S79 N3 HN3 SING N N 35 S79 N4 HN4 SING N N 36 S79 C17 H171 SING N N 37 S79 C17 H172 SING N N 38 S79 C26 H26 SING N N 39 S79 C25 H25 SING N N 40 S79 C24 H24 SING N N 41 S79 C23 H23 SING N N 42 S79 C22 H22 SING N N 43 S79 C27 H27 SING N N 44 S79 C19 H19 SING N N 45 S79 C2 H2 SING N N 46 S79 N6 HN6 SING N N 47 # 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 S79 SMILES ACDLabs 10.04 "O=C1NC(=Nc3c1cc2nc(nc2c3)NCc5c4ccccc4ccc5)N" S79 SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2cc3[nH]c(NCc4cccc5ccccc45)nc3cc2C(=O)N1" S79 SMILES CACTVS 3.341 "NC1=Nc2cc3[nH]c(NCc4cccc5ccccc45)nc3cc2C(=O)N1" S79 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2CNc3[nH]c4cc5c(cc4n3)C(=O)NC(=N5)N" S79 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2CNc3[nH]c4cc5c(cc4n3)C(=O)NC(=N5)N" S79 InChI InChI 1.03 "InChI=1S/C20H16N6O/c21-19-23-15-9-17-16(8-14(15)18(27)26-19)24-20(25-17)22-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H2,22,24,25)(H3,21,23,26,27)" S79 InChIKey InChI 1.03 MCEZMMDIEXECTI-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 S79 "SYSTEMATIC NAME" ACDLabs 10.04 "6-amino-2-[(naphthalen-1-ylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" S79 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-amino-2-(naphthalen-1-ylmethylamino)-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 S79 "Create component" 2007-08-23 RCSB S79 "Modify aromatic_flag" 2011-06-04 RCSB S79 "Modify descriptor" 2011-06-04 RCSB #