data_S60
# 
_chem_comp.id                                    S60 
_chem_comp.name                                  6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-methyl-lin-Benzoguanine 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-31 
_chem_comp.pdbx_modified_date                    2009-01-30 
_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                        215.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S60 
_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        3C2Y 
_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 
S60 C2   C2   C 0 1 N N N 15.588 16.458 23.238 -3.107 0.782  -0.001 C2   S60 1  
S60 N11  N11  N 0 1 N N N 14.606 16.143 24.076 -4.277 1.500  -0.001 N11  S60 2  
S60 N3   N3   N 0 1 N N N 15.392 16.367 21.975 -1.974 1.436  -0.001 N3   S60 3  
S60 C4   C4   C 0 1 Y N N 16.335 16.666 21.039 -0.780 0.789  -0.001 C4   S60 4  
S60 C10  C10  C 0 1 Y N N 16.073 16.551 19.672 0.419  1.491  -0.000 C10  S60 5  
S60 C9   C9   C 0 1 Y N N 17.102 16.881 18.789 1.626  0.794  0.000  C9   S60 6  
S60 N14  N14  N 0 1 Y N N 17.183 16.882 17.448 2.925  1.190  0.000  N14  S60 7  
S60 C13  C13  C 0 1 Y N N 18.338 17.265 17.079 3.703  0.147  0.000  C13  S60 8  
S60 C15  C15  C 0 1 N N N 18.766 17.379 15.630 5.209  0.196  0.000  C15  S60 9  
S60 N12  N12  N 0 1 Y N N 19.099 17.542 18.103 2.963  -0.993 -0.000 N12  S60 10 
S60 C8   C8   C 0 1 Y N N 18.348 17.311 19.216 1.630  -0.617 -0.000 C8   S60 11 
S60 C7   C7   C 0 1 Y N N 18.626 17.431 20.572 0.441  -1.321 -0.000 C7   S60 12 
S60 C5   C5   C 0 1 Y N N 17.598 17.101 21.458 -0.766 -0.628 -0.001 C5   S60 13 
S60 C6   C6   C 0 1 N N N 17.765 17.188 22.961 -2.056 -1.333 -0.001 C6   S60 14 
S60 O16  O16  O 0 1 N N N 18.837 17.630 23.351 -2.110 -2.549 -0.001 O16  S60 15 
S60 N1   N1   N 0 1 N N N 16.757 16.862 23.726 -3.181 -0.581 0.004  N1   S60 16 
S60 HN11 HN11 H 0 0 N N N 13.785 15.856 23.582 -4.251 2.470  -0.001 HN11 S60 17 
S60 HN1A HN1A H 0 0 N N N 14.678 16.187 25.072 -5.130 1.038  -0.001 HN1A S60 18 
S60 H10  H10  H 0 1 N N N 15.110 16.219 19.312 0.416  2.571  -0.000 H10  S60 19 
S60 H15  H15  H 0 1 N N N 17.875 17.407 14.985 5.573  0.207  1.028  H15  S60 20 
S60 H15A H15A H 0 0 N N N 19.348 18.302 15.491 5.601  -0.682 -0.513 H15A S60 21 
S60 H15B H15B H 0 0 N N N 19.386 16.511 15.362 5.544  1.097  -0.514 H15B S60 22 
S60 HN12 HN12 H 0 0 N N N 20.046 17.861 18.076 3.304  -1.901 -0.000 HN12 S60 23 
S60 H7   H7   H 0 1 N N N 19.591 17.764 20.924 0.448  -2.401 -0.001 H7   S60 24 
S60 HN1  HN1  H 0 1 N N N 16.869 16.919 24.718 -4.048 -1.016 0.008  HN1  S60 25 
# 
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 
S60 C2  N11  SING N N 1  
S60 C2  N3   DOUB N N 2  
S60 C2  N1   SING N N 3  
S60 N3  C4   SING N N 4  
S60 C4  C10  DOUB N N 5  
S60 C4  C5   SING N N 6  
S60 C10 C9   SING Y N 7  
S60 C9  N14  SING Y N 8  
S60 C9  C8   DOUB Y N 9  
S60 N14 C13  DOUB N N 10 
S60 C13 C15  SING Y N 11 
S60 C13 N12  SING Y N 12 
S60 N12 C8   SING Y N 13 
S60 C8  C7   SING N N 14 
S60 C7  C5   DOUB Y N 15 
S60 C5  C6   SING N N 16 
S60 C6  O16  DOUB N N 17 
S60 C6  N1   SING N N 18 
S60 N11 HN11 SING Y N 19 
S60 N11 HN1A SING N N 20 
S60 C10 H10  SING Y N 21 
S60 C15 H15  SING Y N 22 
S60 C15 H15A SING N N 23 
S60 C15 H15B SING N N 24 
S60 N12 HN12 SING N N 25 
S60 C7  H7   SING N N 26 
S60 N1  HN1  SING N N 27 
# 
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 
S60 SMILES           ACDLabs              10.04 O=C1c3c(N=C(N)N1)cc2nc(nc2c3)C                                                                                    
S60 InChI            InChI                1.02b InChI=1/C10H9N5O/c1-4-12-7-2-5-6(3-8(7)13-4)14-10(11)15-9(5)16/h2-3H,1H3,(H,12,13)(H3,11,14,15,16)/f/h12,15H,11H2 
S60 InChIKey         InChI                1.02b PLJNUNPYZVVIRA-FYUTVOGPCL                                                                                         
S60 SMILES_CANONICAL CACTVS               3.341 Cc1[nH]c2cc3C(=O)NC(=Nc3cc2n1)N                                                                                   
S60 SMILES           CACTVS               3.341 Cc1[nH]c2cc3C(=O)NC(=Nc3cc2n1)N                                                                                   
S60 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1[nH]c2cc3c(cc2n1)N=C(NC3=O)N                                                                                   
S60 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1[nH]c2cc3c(cc2n1)N=C(NC3=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 
S60 "SYSTEMATIC NAME" ACDLabs              10.04 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one 
S60 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-amino-2-methyl-1,7-dihydropyrimido[6,5-f]benzimidazol-8-one  
# 
