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                    2008-10-14 
_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 N N 1  
S79 C27 C19  SING N N 2  
S79 C22 C21  SING N N 3  
S79 C19 C18  DOUB N N 4  
S79 C21 C23  DOUB N N 5  
S79 C21 C20  SING Y N 6  
S79 C23 C24  SING N 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 Y N 14 
S79 C9  N3   SING Y N 15 
S79 C9  N5   DOUB N N 16 
S79 N3  C6   SING N N 17 
S79 N5  C1   SING N N 18 
S79 C6  C1   DOUB N N 19 
S79 C6  C5   SING N N 20 
S79 C1  C2   SING Y N 21 
S79 C5  C4   DOUB N 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 Y N 27 
S79 C7  O1   DOUB N N 28 
S79 C7  N6   SING Y N 29 
S79 C8  N6   SING N N 30 
S79 C8  N1   SING Y N 31 
S79 N1  HN11 SING Y N 32 
S79 N1  HN12 SING Y N 33 
S79 C5  H5   SING N N 34 
S79 N3  HN3  SING Y N 35 
S79 N4  HN4  SING Y N 36 
S79 C17 H171 SING N N 37 
S79 C17 H172 SING Y N 38 
S79 C26 H26  SING N N 39 
S79 C25 H25  SING Y N 40 
S79 C24 H24  SING Y N 41 
S79 C23 H23  SING Y 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 InChI            InChI                1.02b InChI=1/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)/f/h22,25-26H,21H2 
S79 InChIKey         InChI                1.02b MCEZMMDIEXECTI-HCXLDKAWCV                                                                                                                                            
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                                                                                                                   
# 
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       
# 
