data_OA3
# 
_chem_comp.id                                    OA3 
_chem_comp.name                                  "4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C10 H13 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-12-18 
_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                        191.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OA3 
_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        2W6O 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
OA3 O8   O8   O 0 1 N N N 19.453 10.821 0.556  -0.052 -2.480 0.000  O8   OA3 1  
OA3 C3   C3   C 0 1 N N N 18.655 10.279 -0.197 0.304  -1.347 -0.250 C3   OA3 2  
OA3 C7   C7   C 0 1 N N N 17.611 9.332  0.358  1.725  -1.048 -0.684 C7   OA3 3  
OA3 C11  C11  C 0 1 N N N 17.612 8.066  -0.488 2.174  0.220  0.055  C11  OA3 4  
OA3 C38  C38  C 0 1 N N N 16.611 7.054  0.059  3.639  0.512  -0.276 C38  OA3 5  
OA3 C40  C40  C 0 1 N N N 18.997 7.423  -0.402 2.024  0.011  1.563  C40  OA3 6  
OA3 C5   C5   C 0 1 N N N 17.259 8.409  -1.939 1.308  1.399  -0.385 C5   OA3 7  
OA3 C2   C2   C 0 1 Y N N 17.997 9.614  -2.514 -0.152 1.096  -0.204 C2   OA3 8  
OA3 N6   N6   N 0 1 Y N N 18.005 9.829  -3.853 -1.024 2.086  -0.098 N6   OA3 9  
OA3 C12  C12  C 0 1 Y N N 18.638 10.877 -4.404 -2.313 1.847  0.058  C12  OA3 10 
OA3 N9   N9   N 0 1 Y N N 19.290 11.751 -3.621 -2.807 0.628  0.117  N9   OA3 11 
OA3 C4   C4   C 0 1 Y N N 19.314 11.581 -2.275 -2.008 -0.434 0.021  C4   OA3 12 
OA3 C1   C1   C 0 1 Y N N 18.667 10.508 -1.690 -0.627 -0.217 -0.150 C1   OA3 13 
OA3 N10  N10  N 0 1 N N N 19.968 12.467 -1.501 -2.521 -1.711 0.080  N10  OA3 14 
OA3 H71C H71C H 0 0 N N N 17.851 9.083  1.402  2.377  -1.881 -0.420 H71C OA3 15 
OA3 H72C H72C H 0 0 N N N 16.618 9.805  0.328  1.756  -0.879 -1.761 H72C OA3 16 
OA3 H381 H381 H 0 0 N N N 16.370 6.317  -0.721 3.746  0.661  -1.351 H381 OA3 17 
OA3 H382 H382 H 0 0 N N N 17.048 6.539  0.927  3.958  1.413  0.248  H382 OA3 18 
OA3 H383 H383 H 0 0 N N N 15.693 7.576  0.366  4.257  -0.329 0.037  H383 OA3 19 
OA3 H401 H401 H 0 0 N N N 19.394 7.269  -1.416 2.642  -0.830 1.877  H401 OA3 20 
OA3 H402 H402 H 0 0 N N N 19.674 8.084  0.160  2.342  0.912  2.088  H402 OA3 21 
OA3 H403 H403 H 0 0 N N N 18.920 6.454  0.113  0.980  -0.197 1.799  H403 OA3 22 
OA3 H51C H51C H 0 0 N N N 17.511 7.536  -2.559 1.568  2.274  0.210  H51C OA3 23 
OA3 H52C H52C H 0 0 N N N 16.190 8.667  -1.946 1.502  1.612  -1.436 H52C OA3 24 
OA3 H12  H12  H 0 1 N N N 18.623 11.017 -5.475 -2.989 2.685  0.142  H12  OA3 25 
OA3 H101 H101 H 0 0 N N N 20.130 12.067 -0.599 -3.445 -1.851 0.340  H101 OA3 26 
OA3 H102 H102 H 0 0 N N N 20.844 12.698 -1.925 -1.957 -2.470 -0.137 H102 OA3 27 
# 
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 
OA3 O8  C3   DOUB N N 1  
OA3 C3  C7   SING N N 2  
OA3 C3  C1   SING N N 3  
OA3 C7  C11  SING N N 4  
OA3 C11 C38  SING N N 5  
OA3 C11 C40  SING N N 6  
OA3 C11 C5   SING N N 7  
OA3 C5  C2   SING N N 8  
OA3 C2  N6   DOUB Y N 9  
OA3 C2  C1   SING Y N 10 
OA3 N6  C12  SING Y N 11 
OA3 C12 N9   DOUB Y N 12 
OA3 N9  C4   SING Y N 13 
OA3 C4  C1   DOUB Y N 14 
OA3 C4  N10  SING N N 15 
OA3 C7  H71C SING N N 16 
OA3 C7  H72C SING N N 17 
OA3 C38 H381 SING N N 18 
OA3 C38 H382 SING N N 19 
OA3 C38 H383 SING N N 20 
OA3 C40 H401 SING N N 21 
OA3 C40 H402 SING N N 22 
OA3 C40 H403 SING N N 23 
OA3 C5  H51C SING N N 24 
OA3 C5  H52C SING N N 25 
OA3 C12 H12  SING N N 26 
OA3 N10 H101 SING N N 27 
OA3 N10 H102 SING N N 28 
# 
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 
OA3 SMILES           ACDLabs              10.04 "O=C2c1c(ncnc1N)CC(C2)(C)C"                                                               
OA3 SMILES_CANONICAL CACTVS               3.352 "CC1(C)CC(=O)c2c(N)ncnc2C1"                                                               
OA3 SMILES           CACTVS               3.352 "CC1(C)CC(=O)c2c(N)ncnc2C1"                                                               
OA3 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC1(Cc2c(c(ncn2)N)C(=O)C1)C"                                                             
OA3 SMILES           "OpenEye OEToolkits" 1.6.1 "CC1(Cc2c(c(ncn2)N)C(=O)C1)C"                                                             
OA3 InChI            InChI                1.03  "InChI=1S/C10H13N3O/c1-10(2)3-6-8(7(14)4-10)9(11)13-5-12-6/h5H,3-4H2,1-2H3,(H2,11,12,13)" 
OA3 InChIKey         InChI                1.03  DYPFWRCGECJCBK-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 
OA3 "SYSTEMATIC NAME" ACDLabs              10.04 "4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one" 
OA3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 4-amino-7,7-dimethyl-6,8-dihydroquinazolin-5-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 
OA3 "Create component"     2008-12-18 EBI  
OA3 "Modify aromatic_flag" 2011-06-04 RCSB 
OA3 "Modify descriptor"    2011-06-04 RCSB 
# 
