data_OQN
#

_chem_comp.id                                   OQN
_chem_comp.name                                 "6-amino-2-(methylamino)-4-phenethyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H18 N6 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "6-azanyl-2-(methylamino)-4-(2-phenylethyl)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-30
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       334.375
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OQN
_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       6YH3
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
OQN  C14  C1   C  0  1  Y  N  N  102.265  18.056  17.748   1.225  -3.572  -0.022  C14  OQN   1  
OQN  C13  C2   C  0  1  Y  N  N  102.387  17.775  19.882   2.215  -1.630   0.090  C13  OQN   2  
OQN  C12  C3   C  0  1  Y  N  N  101.085  17.347  19.474   0.851  -1.393  -0.182  C12  OQN   3  
OQN  C16  C4   C  0  1  Y  N  N  102.746  17.764  21.229   3.096  -0.562   0.217  C16  OQN   4  
OQN  C17  C5   C  0  1  Y  N  N  101.788  17.361  22.163   2.622   0.738   0.073  C17  OQN   5  
OQN  C11  C6   C  0  1  Y  N  N   97.079  13.014  19.696  -4.174  -0.551   0.289  C11  OQN   6  
OQN  C8   C7   C  0  1  Y  N  N   95.068  14.621  18.724  -5.118   2.031   0.004  C8   OQN   7  
OQN  C6   C8   C  0  1  Y  N  N   97.353  14.343  19.437  -3.308   0.519   0.412  C6   OQN   8  
OQN  C7   C9   C  0  1  Y  N  N   96.326  15.149  18.966  -3.780   1.810   0.270  C7   OQN   9  
OQN  C2   C10  C  0  1  Y  N  N  100.518  16.922  21.757   1.251   0.974  -0.199  C2   OQN  10  
OQN  C5   C11  C  0  1  N  N  N   98.750  14.889  19.626  -1.849   0.278   0.702  C5   OQN  11  
OQN  C4   C12  C  0  1  N  N  N   98.779  16.447  19.928  -1.083   0.139  -0.615  C4   OQN  12  
OQN  C3   C13  C  0  1  Y  N  N  100.142  16.902  20.405   0.376  -0.102  -0.325  C3   OQN  13  
OQN  N    N1   N  0  1  N  N  N  101.031  17.100  24.413   2.968   3.127   0.044  N    OQN  14  
OQN  C    C14  C  0  1  N  N  N  102.071  17.469  23.601   3.513   1.899   0.198  C    OQN  15  
OQN  O    O1   O  0  1  N  N  N  103.134  17.860  24.063   4.700   1.761   0.432  O    OQN  16  
OQN  C1   C15  C  0  1  N  N  N   99.822  16.659  23.959   1.635   3.268  -0.218  C1   OQN  17  
OQN  C10  C16  C  0  1  Y  N  N   95.825  12.488  19.447  -5.511  -0.330   0.017  C10  OQN  18  
OQN  C15  C17  C  0  1  N  N  N  101.612  18.283  15.409  -0.317  -5.482  -0.229  C15  OQN  19  
OQN  C9   C18  C  0  1  Y  N  N   94.822  13.287  18.951  -5.984   0.961  -0.125  C9   OQN  20  
OQN  N1   N2   N  0  1  N  N  N   98.936  16.267  24.878   1.128   4.536  -0.367  N1   OQN  21  
OQN  N2   N3   N  0  1  N  N  N   99.529  16.551  22.662   0.818   2.253  -0.334  N2   OQN  22  
OQN  N3   N4   N  0  1  Y  N  N  103.104  18.207  18.762   2.375  -2.980   0.175  N3   OQN  23  
OQN  N4   N5   N  0  1  N  N  N  102.553  18.415  16.500   1.023  -4.936  -0.000  N4   OQN  24  
OQN  N5   N6   N  0  1  Y  N  N  101.068  17.544  18.106   0.251  -2.638  -0.247  N5   OQN  25  
OQN  H17  H1   H  0  1  N  N  N  103.737  18.059  21.542   4.141  -0.739   0.425  H17  OQN  26  
OQN  H11  H2   H  0  1  N  N  N   97.854  12.378  20.098  -3.805  -1.560   0.400  H11  OQN  27  
OQN  H8   H3   H  0  1  N  N  N   94.278  15.259  18.356  -5.487   3.040  -0.107  H8   OQN  28  
OQN  H7   H4   H  0  1  N  N  N   96.509  16.198  18.786  -3.103   2.646   0.367  H7   OQN  29  
OQN  H6   H5   H  0  1  N  N  N   99.220  14.361  20.469  -1.447   1.117   1.270  H6   OQN  30  
OQN  H5   H6   H  0  1  N  N  N   99.326  14.700  18.708  -1.740  -0.638   1.284  H5   OQN  31  
OQN  H3   H7   H  0  1  N  N  N   98.523  16.993  19.008  -1.484  -0.701  -1.182  H3   OQN  32  
OQN  H4   H8   H  0  1  N  N  N   98.036  16.673  20.707  -1.191   1.055  -1.196  H4   OQN  33  
OQN  H    H9   H  0  1  N  N  N  101.167  17.158  25.402   3.529   3.915   0.120  H    OQN  34  
OQN  H10  H10  H  0  1  N  N  N   95.632  11.444  19.643  -6.187  -1.167  -0.084  H10  OQN  35  
OQN  H13  H11  H  0  1  N  N  N  102.075  18.644  14.479  -0.999  -5.102   0.532  H13  OQN  36  
OQN  H15  H12  H  0  1  N  N  N  101.331  17.226  15.293  -0.669  -5.179  -1.216  H15  OQN  37  
OQN  H14  H13  H  0  1  N  N  N  100.713  18.879  15.626  -0.280  -6.569  -0.175  H14  OQN  38  
OQN  H9   H14  H  0  1  N  N  N   93.848  12.870  18.741  -7.029   1.134  -0.333  H9   OQN  39  
OQN  H1   H15  H  0  1  N  N  N   98.053  15.893  24.594   1.714   5.305  -0.286  H1   OQN  40  
OQN  H2   H16  H  0  1  N  N  N   99.155  16.348  25.850   0.185   4.662  -0.554  H2   OQN  41  
OQN  H12  H18  H  0  1  N  N  N  103.357  17.881  16.238   1.768  -5.534   0.167  H12  OQN  42  
OQN  H16  H19  H  0  1  N  N  N  100.305  17.343  17.491  -0.686  -2.816  -0.420  H16  OQN  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
OQN  C15  N4   SING  N  N   1  
OQN  N4   C14  SING  N  N   2  
OQN  C14  N5   SING  Y  N   3  
OQN  C14  N3   DOUB  Y  N   4  
OQN  N5   C12  SING  Y  N   5  
OQN  C8   C9   DOUB  Y  N   6  
OQN  C8   C7   SING  Y  N   7  
OQN  N3   C13  SING  Y  N   8  
OQN  C9   C10  SING  Y  N   9  
OQN  C7   C6   DOUB  Y  N  10  
OQN  C6   C5   SING  N  N  11  
OQN  C6   C11  SING  Y  N  12  
OQN  C10  C11  DOUB  Y  N  13  
OQN  C12  C13  DOUB  Y  N  14  
OQN  C12  C3   SING  Y  N  15  
OQN  C5   C4   SING  N  N  16  
OQN  C13  C16  SING  Y  N  17  
OQN  C4   C3   SING  N  N  18  
OQN  C3   C2   DOUB  Y  N  19  
OQN  C16  C17  DOUB  Y  N  20  
OQN  C2   C17  SING  Y  N  21  
OQN  C2   N2   SING  N  N  22  
OQN  C17  C    SING  N  N  23  
OQN  N2   C1   DOUB  N  N  24  
OQN  C    O    DOUB  N  N  25  
OQN  C    N    SING  N  N  26  
OQN  C1   N    SING  N  N  27  
OQN  C1   N1   SING  N  N  28  
OQN  C16  H17  SING  N  N  29  
OQN  C11  H11  SING  N  N  30  
OQN  C8   H8   SING  N  N  31  
OQN  C7   H7   SING  N  N  32  
OQN  C5   H6   SING  N  N  33  
OQN  C5   H5   SING  N  N  34  
OQN  C4   H3   SING  N  N  35  
OQN  C4   H4   SING  N  N  36  
OQN  N    H    SING  N  N  37  
OQN  C10  H10  SING  N  N  38  
OQN  C15  H13  SING  N  N  39  
OQN  C15  H15  SING  N  N  40  
OQN  C15  H14  SING  N  N  41  
OQN  C9   H9   SING  N  N  42  
OQN  N1   H1   SING  N  N  43  
OQN  N1   H2   SING  N  N  44  
OQN  N4   H12  SING  N  N  45  
OQN  N5   H16  SING  N  N  46  
#   #
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
OQN  InChI             InChI                 1.03   "InChI=1S/C18H18N6O/c1-20-18-21-13-9-12-14(22-17(19)24-16(12)25)11(15(13)23-18)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,20,21,23)(H3,19,22,24,25)"  
OQN  InChIKey          InChI                 1.03   WJCDAOMLVZDAIC-UHFFFAOYSA-N  
OQN  SMILES_CANONICAL  CACTVS                3.385  "CNc1[nH]c2c(CCc3ccccc3)c4N=C(N)NC(=O)c4cc2n1"  
OQN  SMILES            CACTVS                3.385  "CNc1[nH]c2c(CCc3ccccc3)c4N=C(N)NC(=O)c4cc2n1"  
OQN  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CNc1[nH]c2c(n1)cc3c(c2CCc4ccccc4)N=C(NC3=O)N"  
OQN  SMILES            "OpenEye OEToolkits"  2.0.7  "CNc1[nH]c2c(n1)cc3c(c2CCc4ccccc4)N=C(NC3=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          OQN
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "6-azanyl-2-(methylamino)-4-(2-phenylethyl)-3,7-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
OQN  "Create component"  2020-03-30  PDBE  
OQN  "Initial release"   2020-04-08  RCSB  
OQN  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     OQN
_pdbx_chem_comp_synonyms.name        "6-azanyl-2-(methylamino)-4-(2-phenylethyl)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
