data_AQO
# 
_chem_comp.id                                    AQO 
_chem_comp.name                                  "2-AMINOQUINAZOLIN-4(3H)-ONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-01-15 
_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                        161.161 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AQO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1S39 
_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 
AQO C1  C1  C 0 1 Y N N 18.157 17.146 19.110 -0.282 0.000  -2.929 C1  AQO 1  
AQO C2  C2  C 0 1 Y N N 16.848 16.712 18.739 1.098  -0.000 -2.782 C2  AQO 2  
AQO C3  C3  C 0 1 Y N N 15.840 16.547 19.720 1.674  -0.000 -1.543 C3  AQO 3  
AQO C4  C4  C 0 1 Y N N 16.113 16.813 21.102 0.863  -0.000 -0.404 C4  AQO 4  
AQO N5  N5  N 0 1 Y N N 15.098 16.646 22.052 1.391  0.000  0.842  N5  AQO 5  
AQO C6  C6  C 0 1 Y N N 15.324 16.884 23.325 0.629  0.000  1.907  C6  AQO 6  
AQO N7  N7  N 0 1 N N N 14.336 16.730 24.303 1.231  0.000  3.140  N7  AQO 7  
AQO N8  N8  N 0 1 Y N N 16.616 17.327 23.810 -0.733 -0.004 1.848  N8  AQO 8  
AQO C9  C9  C 0 1 Y N N 17.722 17.525 22.891 -1.370 0.001  0.655  C9  AQO 9  
AQO O10 O10 O 0 1 N N N 18.818 17.905 23.340 -2.586 0.001  0.588  O10 AQO 10 
AQO C11 C11 C 0 1 Y N N 17.441 17.252 21.473 -0.541 0.000  -0.557 C11 AQO 11 
AQO C12 C12 C 0 1 Y N N 18.448 17.413 20.468 -1.101 0.000  -1.834 C12 AQO 12 
AQO HC1 HC1 H 0 1 N N N 18.944 17.275 18.348 -0.714 0.000  -3.919 HC1 AQO 13 
AQO HC2 HC2 H 0 1 N N N 16.613 16.502 17.682 1.726  0.000  -3.661 HC2 AQO 14 
AQO HC3 HC3 H 0 1 N N N 14.838 16.210 19.406 2.749  0.000  -1.444 HC3 AQO 15 
AQO H71 1H7 H 0 1 N N N 13.971 15.781 24.227 2.198  0.000  3.208  H71 AQO 16 
AQO H72 2H7 H 0 1 N N N 14.511 16.915 25.291 0.688  0.005  3.945  H72 AQO 17 
AQO H8  H8  H 0 1 N N N 16.748 17.501 24.806 -1.250 -0.003 2.669  H8  AQO 18 
AQO H12 H12 H 0 1 N N N 19.462 17.747 20.744 -2.174 -0.000 -1.957 H12 AQO 19 
# 
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 
AQO C1  C2  DOUB Y N 1  
AQO C1  C12 SING Y N 2  
AQO C1  HC1 SING N N 3  
AQO C2  C3  SING Y N 4  
AQO C2  HC2 SING N N 5  
AQO C3  C4  DOUB Y N 6  
AQO C3  HC3 SING N N 7  
AQO C4  N5  SING Y N 8  
AQO C4  C11 SING Y N 9  
AQO N5  C6  DOUB Y N 10 
AQO C6  N7  SING N N 11 
AQO C6  N8  SING Y N 12 
AQO N7  H71 SING N N 13 
AQO N7  H72 SING N N 14 
AQO N8  C9  SING Y N 15 
AQO N8  H8  SING N N 16 
AQO C9  O10 DOUB N N 17 
AQO C9  C11 SING Y N 18 
AQO C11 C12 DOUB Y N 19 
AQO C12 H12 SING N N 20 
# 
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 
AQO SMILES           ACDLabs              10.04 "O=C1c2c(N=C(N1)N)cccc2"                                                 
AQO SMILES_CANONICAL CACTVS               3.341 "NC1=Nc2ccccc2C(=O)N1"                                                   
AQO SMILES           CACTVS               3.341 "NC1=Nc2ccccc2C(=O)N1"                                                   
AQO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)NC(=N2)N"                                               
AQO SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)NC(=N2)N"                                               
AQO InChI            InChI                1.03  "InChI=1S/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)" 
AQO InChIKey         InChI                1.03  SDTFBAXSPXZDKC-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 
AQO "SYSTEMATIC NAME" ACDLabs              10.04 "2-aminoquinazolin-4(3H)-one" 
AQO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-3H-quinazolin-4-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 
AQO "Create component"  2004-01-15 RCSB 
AQO "Modify descriptor" 2011-06-04 RCSB 
# 
