data_ITE
# 
_chem_comp.id                                    ITE 
_chem_comp.name                                  "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                               "C10 H9 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-05-27 
_chem_comp.pdbx_modified_date                    2012-05-11 
_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                     ITE 
_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        3S1G 
_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 
ITE N1  N1  N 0 1 N N N 15.929 16.705 22.170 -2.644 -1.675 -0.000 N1  ITE 1  
ITE N3  N3  N 0 1 N N N 19.048 18.079 16.026 4.389  -0.275 -0.000 N3  ITE 2  
ITE C4  C4  C 0 1 Y N N 18.757 17.760 19.399 0.916  0.456  0.000  C4  ITE 3  
ITE C5  C5  C 0 1 Y N N 18.657 17.879 17.255 3.013  -0.260 0.000  C5  ITE 4  
ITE C6  C6  C 0 1 N N N 18.138 17.871 14.900 5.135  0.985  -0.001 C6  ITE 5  
ITE C7  C7  C 0 1 Y N N 17.493 17.393 18.971 0.943  -0.954 0.000  C7  ITE 6  
ITE C8  C8  C 0 1 Y N N 16.503 17.023 19.884 -0.249 -1.678 0.000  C8  ITE 7  
ITE C10 C10 C 0 1 N N N 16.176 16.705 23.493 -3.781 -1.050 -0.001 C10 ITE 8  
ITE C1  C1  C 0 1 Y N N 16.841 17.052 21.244 -1.462 -1.003 0.000  C1  ITE 9  
ITE C2  C2  C 0 1 Y N N 18.128 17.432 21.666 -1.480 0.414  0.000  C2  ITE 10 
ITE C3  C3  C 0 1 Y N N 19.125 17.804 20.747 -0.287 1.133  0.001  C3  ITE 11 
ITE N2  N2  N 0 1 Y N N 19.420 18.039 18.263 2.242  0.866  0.000  N2  ITE 12 
ITE N4  N4  N 0 1 Y N N 17.470 17.484 17.613 2.249  -1.326 0.000  N4  ITE 13 
ITE C9  C9  C 0 1 N N N 18.351 17.418 23.047 -2.785 1.087  0.000  C9  ITE 14 
ITE O1  O1  O 0 1 N N N 19.583 17.787 23.541 -2.870 2.301  -0.000 O1  ITE 15 
ITE N5  N5  N 0 1 N N N 17.396 17.067 23.942 -3.890 0.306  -0.000 N5  ITE 16 
ITE H6  H6  H 0 1 N N N 18.662 18.093 13.959 4.879  1.560  0.889  H6  ITE 17 
ITE H6A H6A H 0 1 N N N 17.798 16.825 14.892 6.205  0.774  -0.001 H6A ITE 18 
ITE H8  H8  H 0 1 N N N 15.518 16.727 19.556 -0.228 -2.758 -0.000 H8  ITE 19 
ITE H10 H10 H 0 1 N N N 15.403 16.417 24.190 -4.688 -1.637 -0.001 H10 ITE 20 
ITE H3  H3  H 0 1 N N N 20.113 18.105 21.063 -0.303 2.213  0.001  H3  ITE 21 
ITE HN5 HN5 H 0 1 N N N 17.593 17.076 24.922 -4.769 0.717  -0.001 HN5 ITE 22 
ITE HN2 HN2 H 0 1 N N N 20.375 18.330 18.216 2.562  1.782  0.000  HN2 ITE 23 
ITE H81 H81 H 0 1 N N N 19.321 19.040 15.981 4.865  -1.121 -0.000 H81 ITE 24 
ITE H9  H9  H 0 1 N N N 17.269 18.538 15.003 4.878  1.559  -0.891 H9  ITE 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 
ITE N1  C10 DOUB N N 1  
ITE N3  C5  SING N N 2  
ITE C4  C3  SING Y N 3  
ITE C5  N4  DOUB Y N 4  
ITE C5  N2  SING Y N 5  
ITE C6  N3  SING N N 6  
ITE C6  H6  SING N N 7  
ITE C6  H6A SING N N 8  
ITE C7  C4  DOUB Y N 9  
ITE C7  C8  SING Y N 10 
ITE C8  C1  DOUB Y N 11 
ITE C8  H8  SING N N 12 
ITE C10 N5  SING N N 13 
ITE C10 H10 SING N N 14 
ITE C1  N1  SING N N 15 
ITE C1  C2  SING Y N 16 
ITE C2  C9  SING N N 17 
ITE C3  C2  DOUB Y N 18 
ITE C3  H3  SING N N 19 
ITE N2  C4  SING Y N 20 
ITE N2  HN2 SING N N 21 
ITE N4  C7  SING Y N 22 
ITE C9  O1  DOUB N N 23 
ITE C9  N5  SING N N 24 
ITE N5  HN5 SING N N 25 
ITE N3  H81 SING N N 26 
ITE C6  H9  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 
ITE SMILES           ACDLabs              12.01 "O=C2c3cc1nc(nc1cc3N=CN2)NC"                                                                           
ITE SMILES_CANONICAL CACTVS               3.370 "CNc1[nH]c2cc3C(=O)NC=Nc3cc2n1"                                                                        
ITE SMILES           CACTVS               3.370 "CNc1[nH]c2cc3C(=O)NC=Nc3cc2n1"                                                                        
ITE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CNc1[nH]c2cc3c(cc2n1)N=CNC3=O"                                                                        
ITE SMILES           "OpenEye OEToolkits" 1.7.2 "CNc1[nH]c2cc3c(cc2n1)N=CNC3=O"                                                                        
ITE InChI            InChI                1.03  "InChI=1S/C10H9N5O/c1-11-10-14-7-2-5-6(3-8(7)15-10)12-4-13-9(5)16/h2-4H,1H3,(H2,11,14,15)(H,12,13,16)" 
ITE InChIKey         InChI                1.03  DGRUEIDKEKQZFU-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 
ITE "SYSTEMATIC NAME" ACDLabs              12.01 "2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" 
ITE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-(methylamino)-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 
ITE "Create component"     2011-05-27 RCSB 
ITE "Modify aromatic_flag" 2011-06-04 RCSB 
ITE "Modify descriptor"    2011-06-04 RCSB 
# 
