data_QP4
#

_chem_comp.id                                   QP4
_chem_comp.name                                 "4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H23 F N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-12-05
_chem_comp.pdbx_modified_date                   2020-04-17
_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                       426.485
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QP4
_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       6V5P
_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
QP4  C11  C1   C  0  1  Y  N  N   1.577  -16.136  -2.490  -3.112   0.825   0.497  C11  QP4   1  
QP4  C13  C2   C  0  1  N  N  N   1.922  -16.173  -0.988  -4.381   1.283   1.168  C13  QP4   2  
QP4  C14  C3   C  0  1  N  N  N   3.224  -15.426  -0.704  -5.550   0.417   0.695  C14  QP4   3  
QP4  C15  C4   C  0  1  N  N  N   2.889  -13.959  -0.408  -6.838   0.882   1.377  C15  QP4   4  
QP4  C17  C5   C  0  1  N  N  N   3.631  -12.400  -1.987  -9.187   0.425   1.515  C17  QP4   5  
QP4  C20  C6   C  0  1  Y  N  N   2.020  -13.329  -5.969   1.194   1.234  -0.976  C20  QP4   6  
QP4  C21  C7   C  0  1  Y  N  N   1.107  -14.552  -5.749  -0.098   1.246  -1.487  C21  QP4   7  
QP4  C19  C8   C  0  1  Y  N  N   1.837  -12.528  -7.096   2.270   1.632  -1.770  C19  QP4   8  
QP4  C01  C9   C  0  1  Y  N  N  -0.620  -18.666  -5.313  -0.096  -1.904  -1.637  C01  QP4   9  
QP4  C02  C10  C  0  1  Y  N  N  -1.056  -19.621  -6.408   0.688  -3.024  -1.825  C02  QP4  10  
QP4  C03  C11  C  0  1  Y  N  N  -0.334  -19.615  -7.744   0.918  -3.896  -0.774  C03  QP4  11  
QP4  C04  C12  C  0  1  Y  N  N   0.837  -18.674  -8.003   0.363  -3.649   0.472  C04  QP4  12  
QP4  C05  C13  C  0  1  Y  N  N   1.278  -17.726  -6.898  -0.422  -2.533   0.670  C05  QP4  13  
QP4  C06  C14  C  0  1  Y  N  N   0.539  -17.715  -5.573  -0.653  -1.648  -0.383  C06  QP4  14  
QP4  C08  C15  C  0  1  Y  N  N   0.973  -16.787  -4.452  -1.495  -0.448  -0.175  C08  QP4  15  
QP4  C09  C16  C  0  1  Y  N  N   1.238  -15.456  -4.522  -1.246   0.822  -0.664  C09  QP4  16  
QP4  C22  C17  C  0  1  Y  N  N   0.051  -14.835  -6.737  -0.276   1.676  -2.814  C22  QP4  17  
QP4  C23  C18  C  0  1  Y  N  N  -0.123  -13.981  -7.934   0.830   2.062  -3.541  C23  QP4  18  
QP4  C24  C19  C  0  1  N  N  N   3.063  -12.808  -5.252   1.793   0.854   0.357  C24  QP4  19  
QP4  C26  C20  C  0  1  N  N  N   3.516  -11.687  -5.933   3.273   1.108   0.153  C26  QP4  20  
QP4  C27  C21  C  0  1  Y  N  N   4.644  -10.760  -5.529   4.338   0.900   1.148  C27  QP4  21  
QP4  C28  C22  C  0  1  Y  N  N   4.788   -9.419  -6.244   4.024   0.419   2.423  C28  QP4  22  
QP4  C29  C23  C  0  1  Y  N  N   5.902   -8.458  -5.847   5.027   0.228   3.350  C29  QP4  23  
QP4  C30  C24  C  0  1  Y  N  N   5.596  -11.145  -4.406   5.669   1.178   0.822  C30  QP4  24  
QP4  C31  C25  C  0  1  Y  N  N   6.868   -8.847  -4.730   6.341   0.511   3.022  C31  QP4  25  
QP4  C32  C26  C  0  1  Y  N  N   6.713  -10.184  -4.019   6.661   0.981   1.760  C32  QP4  26  
QP4  F07  F1   F  0  1  N  N  N  -0.749  -20.481  -8.698   1.685  -4.992  -0.964  F07  QP4  27  
QP4  N10  N1   N  0  1  Y  N  N   1.596  -15.068  -3.309  -2.284   1.612  -0.222  N10  QP4  28  
QP4  N12  N2   N  0  1  Y  N  N   1.192  -17.188  -3.221  -2.642  -0.391   0.526  N12  QP4  29  
QP4  N18  N3   N  0  1  Y  N  N   0.748  -12.827  -8.116   2.042   2.027  -3.026  N18  QP4  30  
QP4  N25  N4   N  0  1  N  N  N   2.753  -11.514  -7.055   3.431   1.537  -1.061  N25  QP4  31  
QP4  O16  O1   O  0  1  N  N  N   2.611  -13.284  -1.608  -7.930   0.072   0.935  O16  QP4  32  
QP4  H1   H1   H  0  1  N  N  N   1.106  -15.702  -0.420  -4.274   1.190   2.249  H1   QP4  33  
QP4  H2   H2   H  0  1  N  N  N   2.032  -17.220  -0.670  -4.573   2.325   0.910  H2   QP4  34  
QP4  H3   H3   H  0  1  N  N  N   3.727  -15.874   0.165  -5.656   0.509  -0.386  H3   QP4  35  
QP4  H4   H4   H  0  1  N  N  N   3.885  -15.486  -1.581  -5.358  -0.625   0.953  H4   QP4  36  
QP4  H5   H5   H  0  1  N  N  N   3.746  -13.482   0.090  -6.731   0.789   2.457  H5   QP4  37  
QP4  H6   H6   H  0  1  N  N  N   2.009  -13.911   0.251  -7.030   1.923   1.119  H6   QP4  38  
QP4  H7   H7   H  0  1  N  N  N   3.356  -11.904  -2.930  -9.428   1.457   1.259  H7   QP4  39  
QP4  H8   H8   H  0  1  N  N  N   3.770  -11.643  -1.202  -9.963  -0.235   1.128  H8   QP4  40  
QP4  H9   H9   H  0  1  N  N  N   4.568  -12.960  -2.127  -9.129   0.323   2.598  H9   QP4  41  
QP4  H10  H10  H  0  1  N  N  N  -1.127  -18.661  -4.359  -0.275  -1.225  -2.457  H10  QP4  42  
QP4  H11  H11  H  0  1  N  N  N  -1.877  -20.302  -6.238   1.122  -3.220  -2.794  H11  QP4  43  
QP4  H12  H12  H  0  1  N  N  N   1.345  -18.680  -8.956   0.545  -4.333   1.288  H12  QP4  44  
QP4  H13  H13  H  0  1  N  N  N   2.115  -17.062  -7.056  -0.855  -2.341   1.641  H13  QP4  45  
QP4  H14  H14  H  0  1  N  N  N  -0.606  -15.678  -6.586  -1.261   1.702  -3.255  H14  QP4  46  
QP4  H15  H15  H  0  1  N  N  N  -0.886  -14.211  -8.663   0.701   2.393  -4.561  H15  QP4  47  
QP4  H16  H16  H  0  1  N  N  N   2.723  -12.524  -4.245   1.399   1.488   1.151  H16  QP4  48  
QP4  H17  H17  H  0  1  N  N  N   3.871  -13.550  -5.170   1.607  -0.198   0.577  H17  QP4  49  
QP4  H18  H18  H  0  1  N  N  N   4.100   -9.151  -7.032   2.999   0.199   2.681  H18  QP4  50  
QP4  H19  H19  H  0  1  N  N  N   6.008   -7.509  -6.352   4.786  -0.144   4.335  H19  QP4  51  
QP4  H20  H20  H  0  1  N  N  N   5.481  -12.087  -3.890   5.920   1.545  -0.162  H20  QP4  52  
QP4  H21  H21  H  0  1  N  N  N   7.662   -8.173  -4.444   7.122   0.359   3.752  H21  QP4  53  
QP4  H22  H22  H  0  1  N  N  N   7.402  -10.454  -3.232   7.689   1.195   1.509  H22  QP4  54  
QP4  H23  H23  H  0  1  N  N  N   1.840  -14.135  -3.044  -2.399   2.560  -0.396  H23  QP4  55  
#   #
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
QP4  F07  C03  SING  N  N   1  
QP4  N18  C23  DOUB  Y  N   2  
QP4  N18  C19  SING  Y  N   3  
QP4  C04  C03  DOUB  Y  N   4  
QP4  C04  C05  SING  Y  N   5  
QP4  C23  C22  SING  Y  N   6  
QP4  C03  C02  SING  Y  N   7  
QP4  C19  N25  SING  N  N   8  
QP4  C19  C20  DOUB  Y  N   9  
QP4  N25  C26  DOUB  N  N  10  
QP4  C05  C06  DOUB  Y  N  11  
QP4  C22  C21  DOUB  Y  N  12  
QP4  C02  C01  DOUB  Y  N  13  
QP4  C28  C29  DOUB  Y  N  14  
QP4  C28  C27  SING  Y  N  15  
QP4  C20  C21  SING  Y  N  16  
QP4  C20  C24  SING  N  N  17  
QP4  C26  C27  SING  N  N  18  
QP4  C26  C24  SING  N  N  19  
QP4  C29  C31  SING  Y  N  20  
QP4  C21  C09  SING  N  N  21  
QP4  C06  C01  SING  Y  N  22  
QP4  C06  C08  SING  N  N  23  
QP4  C27  C30  DOUB  Y  N  24  
QP4  C31  C32  DOUB  Y  N  25  
QP4  C09  C08  DOUB  Y  N  26  
QP4  C09  N10  SING  Y  N  27  
QP4  C08  N12  SING  Y  N  28  
QP4  C30  C32  SING  Y  N  29  
QP4  N10  C11  SING  Y  N  30  
QP4  N12  C11  DOUB  Y  N  31  
QP4  C11  C13  SING  N  N  32  
QP4  C17  O16  SING  N  N  33  
QP4  O16  C15  SING  N  N  34  
QP4  C13  C14  SING  N  N  35  
QP4  C14  C15  SING  N  N  36  
QP4  C13  H1   SING  N  N  37  
QP4  C13  H2   SING  N  N  38  
QP4  C14  H3   SING  N  N  39  
QP4  C14  H4   SING  N  N  40  
QP4  C15  H5   SING  N  N  41  
QP4  C15  H6   SING  N  N  42  
QP4  C17  H7   SING  N  N  43  
QP4  C17  H8   SING  N  N  44  
QP4  C17  H9   SING  N  N  45  
QP4  C01  H10  SING  N  N  46  
QP4  C02  H11  SING  N  N  47  
QP4  C04  H12  SING  N  N  48  
QP4  C05  H13  SING  N  N  49  
QP4  C22  H14  SING  N  N  50  
QP4  C23  H15  SING  N  N  51  
QP4  C24  H16  SING  N  N  52  
QP4  C24  H17  SING  N  N  53  
QP4  C28  H18  SING  N  N  54  
QP4  C29  H19  SING  N  N  55  
QP4  C30  H20  SING  N  N  56  
QP4  C31  H21  SING  N  N  57  
QP4  C32  H22  SING  N  N  58  
QP4  N10  H23  SING  N  N  59  
#   #
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
QP4  SMILES            ACDLabs               12.01  "c5(CCCOC)nc(c3c2CC(c1ccccc1)=Nc2ncc3)c(c4ccc(cc4)F)n5"  
QP4  InChI             InChI                 1.03   "InChI=1S/C26H23FN4O/c1-32-15-5-8-23-30-24(18-9-11-19(27)12-10-18)25(31-23)20-13-14-28-26-21(20)16-22(29-26)17-6-3-2-4-7-17/h2-4,6-7,9-14H,5,8,15-16H2,1H3,(H,30,31)"  
QP4  InChIKey          InChI                 1.03   BKRUSMUGNCVGIH-UHFFFAOYSA-N  
QP4  SMILES_CANONICAL  CACTVS                3.385  "COCCCc1[nH]c(c2ccnc3N=C(Cc23)c4ccccc4)c(n1)c5ccc(F)cc5"  
QP4  SMILES            CACTVS                3.385  "COCCCc1[nH]c(c2ccnc3N=C(Cc23)c4ccccc4)c(n1)c5ccc(F)cc5"  
QP4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COCCCc1[nH]c(c(n1)c2ccc(cc2)F)c3ccnc4c3CC(=N4)c5ccccc5"  
QP4  SMILES            "OpenEye OEToolkits"  2.0.7  "COCCCc1[nH]c(c(n1)c2ccc(cc2)F)c3ccnc4c3CC(=N4)c5ccccc5"  
#   #
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
QP4  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine"  
QP4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1~{H}-imidazol-5-yl]-2-phenyl-3~{H}-pyrrolo[2,3-b]pyridine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QP4  "Create component"  2019-12-05  RCSB  
QP4  "Initial release"   2020-04-22  RCSB  
##
