data_QW9
#

_chem_comp.id                                   QW9
_chem_comp.name                                 "[2-(4-methyl-1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H21 N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-01-17
_chem_comp.pdbx_modified_date                   2019-07-05
_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                       391.420
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QW9
_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       6C4B
_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
QW9  C01  C1   C  0  1  Y  N  N  15.272  -66.467  -40.221  -3.536  -1.333   0.238  C01  QW9   1  
QW9  C03  C2   C  0  1  N  N  N  13.488  -66.894  -41.671  -2.242  -3.218   0.891  C03  QW9   2  
QW9  C07  C3   C  0  1  Y  N  N  15.534  -66.373  -38.865  -4.726  -0.735  -0.169  C07  QW9   3  
QW9  C09  C4   C  0  1  N  N  N  13.627  -66.744  -37.527  -6.692  -1.650   0.807  C09  QW9   4  
QW9  C13  C5   C  0  1  Y  N  N  16.753  -66.803  -38.369  -4.773   0.636  -0.409  C13  QW9   5  
QW9  C15  C6   C  0  1  N  N  N  18.352  -66.944  -36.664  -5.913   2.627  -1.035  C15  QW9   6  
QW9  C19  C7   C  0  1  Y  N  N  17.701  -67.337  -39.229  -3.638   1.407  -0.243  C19  QW9   7  
QW9  C21  C8   C  0  1  Y  N  N  17.443  -67.434  -40.588  -2.443   0.809   0.165  C21  QW9   8  
QW9  C22  C9   C  0  1  Y  N  N  16.222  -67.001  -41.081  -2.398  -0.566   0.405  C22  QW9   9  
QW9  C24  C10  C  0  1  N  N  N  18.510  -68.029  -41.509  -1.228   1.631   0.343  C24  QW9  10  
QW9  C26  C11  C  0  1  Y  N  N  18.245  -66.805  -44.938   2.273   0.722   0.035  C26  QW9  11  
QW9  C28  C12  C  0  1  Y  N  N  18.564  -67.706  -43.001   0.091   1.044   0.116  C28  QW9  12  
QW9  C29  C13  C  0  1  Y  N  N  19.338  -68.356  -43.908   0.364  -0.188  -0.447  C29  QW9  13  
QW9  C33  C14  C  0  1  Y  N  N  17.136  -64.677  -46.144   4.774  -0.091  -0.081  C33  QW9  14  
QW9  C34  C15  C  0  1  Y  N  N  16.920  -64.383  -47.463   5.996   0.553   0.178  C34  QW9  15  
QW9  C35  C16  C  0  1  Y  N  N  17.753  -65.938  -46.105   3.726   0.915   0.166  C35  QW9  16  
QW9  C36  C17  C  0  1  Y  N  N  17.900  -66.367  -47.405   4.366   2.058   0.539  C36  QW9  17  
QW9  C40  C18  C  0  1  Y  N  N  16.299  -63.168  -47.859   7.184  -0.154   0.029  C40  QW9  18  
QW9  C42  C19  C  0  1  Y  N  N  15.896  -62.249  -46.908   7.155  -1.472  -0.370  C42  QW9  19  
QW9  C44  C20  C  0  1  Y  N  N  16.106  -62.530  -45.565   5.948  -2.107  -0.626  C44  QW9  20  
QW9  C46  C21  C  0  1  Y  N  N  16.710  -63.714  -45.168   4.760  -1.426  -0.479  C46  QW9  21  
QW9  C47  C22  C  0  1  N  N  N  16.887  -63.912  -43.667   3.450  -2.120  -0.752  C47  QW9  22  
QW9  N27  N1   N  0  1  Y  N  N  17.899  -66.766  -43.639   1.319   1.616   0.414  N27  QW9  23  
QW9  N31  N2   N  0  1  Y  N  N  19.130  -67.804  -45.083   1.683  -0.345  -0.475  N31  QW9  24  
QW9  N38  N3   N  0  1  Y  N  N  17.394  -65.429  -48.242   5.708   1.848   0.554  N38  QW9  25  
QW9  O02  O1   O  0  1  N  N  N  14.045  -66.030  -40.724  -3.495  -2.671   0.477  O02  QW9  26  
QW9  O08  O2   O  0  1  N  N  N  14.579  -65.833  -37.996  -5.844  -1.491  -0.332  O08  QW9  27  
QW9  O14  O3   O  0  1  N  N  N  17.016  -66.705  -36.998  -5.937   1.217  -0.807  O14  QW9  28  
QW9  O25  O4   O  0  1  N  N  N  19.323  -68.759  -41.053  -1.326   2.798   0.679  O25  QW9  29  
QW9  H1   H1   H  0  1  N  N  N  12.528  -66.486  -42.020  -1.493  -3.035   0.120  H1   QW9  30  
QW9  H2   H2   H  0  1  N  N  N  14.175  -66.995  -42.524  -1.929  -2.745   1.821  H2   QW9  31  
QW9  H3   H3   H  0  1  N  N  N  13.323  -67.881  -41.214  -2.347  -4.292   1.047  H3   QW9  32  
QW9  H4   H4   H  0  1  N  N  N  12.925  -66.228  -36.855  -7.045  -0.672   1.136  H4   QW9  33  
QW9  H5   H5   H  0  1  N  N  N  13.075  -67.168  -38.379  -7.545  -2.273   0.541  H5   QW9  34  
QW9  H6   H6   H  0  1  N  N  N  14.132  -67.552  -36.978  -6.133  -2.125   1.613  H6   QW9  35  
QW9  H7   H7   H  0  1  N  N  N  18.481  -66.850  -35.576  -5.629   3.139  -0.116  H7   QW9  36  
QW9  H8   H8   H  0  1  N  N  N  18.633  -67.960  -36.980  -5.189   2.856  -1.817  H8   QW9  37  
QW9  H9   H9   H  0  1  N  N  N  18.994  -66.211  -37.174  -6.902   2.961  -1.347  H9   QW9  38  
QW9  H10  H10  H  0  1  N  N  N  18.647  -67.680  -38.837  -3.674   2.470  -0.430  H10  QW9  39  
QW9  H11  H11  H  0  1  N  N  N  16.009  -67.079  -42.137  -1.476  -1.030   0.721  H11  QW9  40  
QW9  H12  H12  H  0  1  N  N  N  20.005  -69.180  -43.701  -0.367  -0.899  -0.803  H12  QW9  41  
QW9  H13  H13  H  0  1  N  N  N  18.347  -67.302  -47.709   3.879   2.988   0.792  H13  QW9  42  
QW9  H14  H14  H  0  1  N  N  N  16.141  -62.961  -48.907   8.130   0.330   0.226  H14  QW9  43  
QW9  H15  H15  H  0  1  N  N  N  15.424  -61.325  -47.206   8.080  -2.017  -0.485  H15  QW9  44  
QW9  H16  H16  H  0  1  N  N  N  15.794  -61.816  -44.817   5.940  -3.141  -0.939  H16  QW9  45  
QW9  H17  H17  H  0  1  N  N  N  17.858  -63.501  -43.354   3.117  -1.884  -1.762  H17  QW9  46  
QW9  H18  H18  H  0  1  N  N  N  16.079  -63.392  -43.131   3.583  -3.198  -0.655  H18  QW9  47  
QW9  H19  H19  H  0  1  N  N  N  16.851  -64.986  -43.432   2.703  -1.781  -0.034  H19  QW9  48  
QW9  H20  H20  H  0  1  N  N  N  17.246  -66.130  -43.227   1.469   2.487   0.815  H20  QW9  49  
QW9  H22  H22  H  0  1  N  N  N  17.367  -65.481  -49.240   6.371   2.516   0.791  H22  QW9  50  
#   #
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
QW9  N38  C34  SING  Y  N   1  
QW9  N38  C36  SING  Y  N   2  
QW9  C40  C34  DOUB  Y  N   3  
QW9  C40  C42  SING  Y  N   4  
QW9  C34  C33  SING  Y  N   5  
QW9  C36  C35  DOUB  Y  N   6  
QW9  C42  C44  DOUB  Y  N   7  
QW9  C33  C35  SING  Y  N   8  
QW9  C33  C46  DOUB  Y  N   9  
QW9  C35  C26  SING  N  N  10  
QW9  C44  C46  SING  Y  N  11  
QW9  C46  C47  SING  N  N  12  
QW9  N31  C26  DOUB  Y  N  13  
QW9  N31  C29  SING  Y  N  14  
QW9  C26  N27  SING  Y  N  15  
QW9  C29  C28  DOUB  Y  N  16  
QW9  N27  C28  SING  Y  N  17  
QW9  C28  C24  SING  N  N  18  
QW9  C03  O02  SING  N  N  19  
QW9  C24  O25  DOUB  N  N  20  
QW9  C24  C21  SING  N  N  21  
QW9  C22  C21  DOUB  Y  N  22  
QW9  C22  C01  SING  Y  N  23  
QW9  O02  C01  SING  N  N  24  
QW9  C21  C19  SING  Y  N  25  
QW9  C01  C07  DOUB  Y  N  26  
QW9  C19  C13  DOUB  Y  N  27  
QW9  C07  C13  SING  Y  N  28  
QW9  C07  O08  SING  N  N  29  
QW9  C13  O14  SING  N  N  30  
QW9  O08  C09  SING  N  N  31  
QW9  O14  C15  SING  N  N  32  
QW9  C03  H1   SING  N  N  33  
QW9  C03  H2   SING  N  N  34  
QW9  C03  H3   SING  N  N  35  
QW9  C09  H4   SING  N  N  36  
QW9  C09  H5   SING  N  N  37  
QW9  C09  H6   SING  N  N  38  
QW9  C15  H7   SING  N  N  39  
QW9  C15  H8   SING  N  N  40  
QW9  C15  H9   SING  N  N  41  
QW9  C19  H10  SING  N  N  42  
QW9  C22  H11  SING  N  N  43  
QW9  C29  H12  SING  N  N  44  
QW9  C36  H13  SING  N  N  45  
QW9  C40  H14  SING  N  N  46  
QW9  C42  H15  SING  N  N  47  
QW9  C44  H16  SING  N  N  48  
QW9  C47  H17  SING  N  N  49  
QW9  C47  H18  SING  N  N  50  
QW9  C47  H19  SING  N  N  51  
QW9  N27  H20  SING  N  N  52  
QW9  N38  H22  SING  N  N  53  
#   #
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
QW9  SMILES            ACDLabs               12.01  "c1(c(c(OC)cc(c1)C(=O)c2cnc(n2)c4c3c(cccc3nc4)C)OC)OC"  
QW9  InChI             InChI                 1.03   "InChI=1S/C22H21N3O4/c1-12-6-5-7-15-19(12)14(10-23-15)22-24-11-16(25-22)20(26)13-8-17(27-2)21(29-4)18(9-13)28-3/h5-11,23H,1-4H3,(H,24,25)"  
QW9  InChIKey          InChI                 1.03   PDOCIQUPMPPJRM-UHFFFAOYSA-N  
QW9  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4cccc(C)c34"  
QW9  SMILES            CACTVS                3.385  "COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4cccc(C)c34"  
QW9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1cccc2c1c(c[nH]2)c3[nH]c(cn3)C(=O)c4cc(c(c(c4)OC)OC)OC"  
QW9  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1cccc2c1c(c[nH]2)c3[nH]c(cn3)C(=O)c4cc(c(c(c4)OC)OC)OC"  
#   #
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
QW9  "SYSTEMATIC NAME"  ACDLabs               12.01  "[2-(4-methyl-1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone"  
QW9  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "[2-(4-methyl-1~{H}-indol-3-yl)-1~{H}-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QW9  "Create component"  2018-01-17  RCSB  
QW9  "Initial release"   2019-07-10  RCSB  
##
