data_OHW
#

_chem_comp.id                                   OHW
_chem_comp.name                                 "4-[2-[(2~{R})-2-[3-propyl-6-(trifluoromethyloxy)-1~{H}-indol-2-yl]piperidin-1-yl]ethyl]morpholine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H32 F3 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        CAD204520
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-12
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       439.514
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OHW
_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       6YAA
_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
OHW  C3   C1   C  0  1  N  N  N  -17.397  32.801  -60.378   0.275  -3.260  -1.478  C3   OHW   1  
OHW  C2   C2   C  0  1  N  N  N  -16.495  34.002  -60.680  -0.234  -2.717  -2.815  C2   OHW   2  
OHW  C1   C3   C  0  1  N  N  N  -15.211  33.966  -59.888  -0.393  -3.871  -3.807  C1   OHW   3  
OHW  N1   N1   N  0  1  N  N  N  -17.141  29.110  -57.784  -2.790  -1.171   0.999  N1   OHW   4  
OHW  C6   C4   C  0  1  N  N  R  -17.912  30.014  -58.672  -1.900  -2.214   0.473  C6   OHW   5  
OHW  C5   C5   C  0  1  Y  N  N  -17.094  30.301  -59.915  -0.502  -1.665   0.346  C5   OHW   6  
OHW  C4   C6   C  0  1  Y  N  N  -16.833  31.426  -60.648   0.432  -2.124  -0.501  C4   OHW   7  
OHW  C7   C7   C  0  1  N  N  N  -19.275  29.394  -58.993  -1.893  -3.410   1.428  C7   OHW   8  
OHW  O1   O1   O  0  1  N  N  N  -11.387  27.305  -59.549  -4.415   4.639  -1.268  O1   OHW   9  
OHW  C16  C8   C  0  1  N  N  N  -13.590  26.808  -58.684  -3.855   3.572   0.825  C16  OHW  10  
OHW  C17  C9   C  0  1  Y  N  N  -15.693  29.670  -61.565   1.307  -0.381   0.709  C17  OHW  11  
OHW  C18  C10  C  0  1  Y  N  N  -14.855  28.961  -62.438   2.263   0.540   1.123  C18  OHW  12  
OHW  C15  C11  C  0  1  N  N  N  -12.596  26.602  -59.796  -3.704   4.825  -0.042  C15  OHW  13  
OHW  C14  C12  C  0  1  N  N  N  -11.663  28.692  -59.417  -3.972   3.509  -2.025  C14  OHW  14  
OHW  C19  C13  C  0  1  Y  N  N  -14.238  29.660  -63.461   3.521   0.527   0.551  C19  OHW  15  
OHW  C10  C14  C  0  1  N  N  N  -17.824  28.609  -56.585  -4.173  -1.654   1.099  C10  OHW  16  
OHW  C9   C15  C  0  1  N  N  N  -19.135  27.953  -56.941  -4.234  -2.833   2.073  C9   OHW  17  
OHW  C8   C16  C  0  1  N  N  N  -19.996  28.921  -57.730  -3.318  -3.952   1.569  C8   OHW  18  
OHW  C13  C17  C  0  1  N  N  N  -12.635  28.961  -58.297  -4.125   2.243  -1.178  C13  OHW  19  
OHW  O2   O2   O  0  1  N  N  N  -13.387  28.959  -64.332   4.455   1.428   0.956  O2   OHW  20  
OHW  C12  C18  C  0  1  N  N  N  -14.802  28.430  -57.372  -3.448   1.186   0.893  C12  OHW  21  
OHW  C11  C19  C  0  1  N  N  N  -15.795  29.602  -57.450  -2.715   0.047   0.181  C11  OHW  22  
OHW  N2   N2   N  0  1  N  N  N  -13.890  28.231  -58.506  -3.373   2.403   0.075  N2   OHW  23  
OHW  C20  C20  C  0  1  N  N  N  -12.385  29.610  -64.942   5.736   1.362   0.326  C20  OHW  24  
OHW  C21  C21  C  0  1  Y  N  N  -14.483  31.037  -63.622   3.840  -0.402  -0.435  C21  OHW  25  
OHW  C22  C22  C  0  1  Y  N  N  -15.315  31.725  -62.770   2.908  -1.303  -0.866  C22  OHW  26  
OHW  C23  C23  C  0  1  Y  N  N  -15.939  31.050  -61.709   1.634  -1.310  -0.296  C23  OHW  27  
OHW  F1   F1   F  0  1  N  N  N  -11.446  28.791  -65.378   6.569   2.352   0.858  F1   OHW  28  
OHW  F2   F2   F  0  1  N  N  N  -12.821  30.271  -65.992   6.304   0.104   0.555  F2   OHW  29  
OHW  F3   F3   F  0  1  N  N  N  -11.772  30.476  -64.166   5.590   1.564  -1.050  F3   OHW  30  
OHW  N3   N3   N  0  1  Y  N  N  -16.406  29.245  -60.471   0.001  -0.619   1.074  N3   OHW  31  
OHW  H1   H1   H  0  1  N  N  N  -17.661  32.846  -59.311  -0.440  -3.982  -1.084  H1   OHW  32  
OHW  H2   H2   H  0  1  N  N  N  -18.307  32.910  -60.986   1.239  -3.747  -1.627  H2   OHW  33  
OHW  H3   H3   H  0  1  N  N  N  -16.250  34.000  -61.752  -1.198  -2.230  -2.666  H3   OHW  34  
OHW  H4   H4   H  0  1  N  N  N  -17.039  34.925  -60.430   0.481  -1.994  -3.209  H4   OHW  35  
OHW  H5   H5   H  0  1  N  N  N  -14.600  34.846  -60.139   0.571  -4.357  -3.956  H5   OHW  36  
OHW  H6   H6   H  0  1  N  N  N  -15.443  33.976  -58.813  -1.108  -4.593  -3.413  H6   OHW  37  
OHW  H7   H7   H  0  1  N  N  N  -14.654  33.050  -60.135  -0.756  -3.483  -4.759  H7   OHW  38  
OHW  H9   H9   H  0  1  N  N  N  -18.084  30.964  -58.145  -2.255  -2.534  -0.507  H9   OHW  39  
OHW  H10  H10  H  0  1  N  N  N  -19.898  30.147  -59.498  -1.244  -4.190   1.029  H10  OHW  40  
OHW  H11  H11  H  0  1  N  N  N  -19.126  28.533  -59.661  -1.525  -3.094   2.404  H11  OHW  41  
OHW  H12  H12  H  0  1  N  N  N  -14.519  26.272  -58.928  -3.267   3.687   1.736  H12  OHW  42  
OHW  H13  H13  H  0  1  N  N  N  -13.171  26.409  -57.748  -4.904   3.432   1.084  H13  OHW  43  
OHW  H14  H14  H  0  1  N  N  N  -14.696  27.900  -62.316   2.023   1.264   1.888  H14  OHW  44  
OHW  H15  H15  H  0  1  N  N  N  -13.034  26.963  -60.738  -2.649   4.996  -0.255  H15  OHW  45  
OHW  H16  H16  H  0  1  N  N  N  -12.374  25.528  -59.883  -4.112   5.686   0.488  H16  OHW  46  
OHW  H17  H17  H  0  1  N  N  N  -10.723  29.225  -59.209  -4.574   3.417  -2.929  H17  OHW  47  
OHW  H18  H18  H  0  1  N  N  N  -12.093  29.061  -60.359  -2.924   3.641  -2.296  H18  OHW  48  
OHW  H19  H19  H  0  1  N  N  N  -17.178  27.873  -56.085  -4.813  -0.850   1.462  H19  OHW  49  
OHW  H20  H20  H  0  1  N  N  N  -18.017  29.451  -55.903  -4.517  -1.976   0.116  H20  OHW  50  
OHW  H21  H21  H  0  1  N  N  N  -19.661  27.664  -56.019  -3.902  -2.508   3.059  H21  OHW  51  
OHW  H22  H22  H  0  1  N  N  N  -18.942  27.057  -57.549  -5.258  -3.201   2.135  H22  OHW  52  
OHW  H23  H23  H  0  1  N  N  N  -20.227  29.793  -57.100  -3.671  -4.304   0.600  H23  OHW  53  
OHW  H24  H24  H  0  1  N  N  N  -20.931  28.418  -58.017  -3.324  -4.777   2.282  H24  OHW  54  
OHW  H25  H25  H  0  1  N  N  N  -12.186  28.640  -57.346  -5.179   2.081  -0.952  H25  OHW  55  
OHW  H26  H26  H  0  1  N  N  N  -12.848  30.039  -58.256  -3.736   1.387  -1.730  H26  OHW  56  
OHW  H27  H27  H  0  1  N  N  N  -15.391  27.508  -57.258  -4.492   0.910   1.040  H27  OHW  57  
OHW  H28  H28  H  0  1  N  N  N  -14.183  28.583  -56.476  -2.980   1.369   1.861  H28  OHW  58  
OHW  H29  H29  H  0  1  N  N  N  -15.464  30.307  -58.226  -1.671   0.322   0.034  H29  OHW  59  
OHW  H30  H30  H  0  1  N  N  N  -15.827  30.115  -56.478  -3.182  -0.137  -0.787  H30  OHW  60  
OHW  H32  H32  H  0  1  N  N  N  -14.006  31.566  -64.434   4.828  -0.402  -0.873  H32  OHW  61  
OHW  H33  H33  H  0  1  N  N  N  -15.488  32.781  -62.917   3.162  -2.021  -1.632  H33  OHW  62  
OHW  H34  H34  H  0  1  N  N  N  -16.423  28.306  -60.128  -0.488  -0.124   1.749  H34  OHW  63  
#   #
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
OHW  F2   C20  SING  N  N   1  
OHW  F1   C20  SING  N  N   2  
OHW  C20  O2   SING  N  N   3  
OHW  C20  F3   SING  N  N   4  
OHW  O2   C19  SING  N  N   5  
OHW  C21  C19  DOUB  Y  N   6  
OHW  C21  C22  SING  Y  N   7  
OHW  C19  C18  SING  Y  N   8  
OHW  C22  C23  DOUB  Y  N   9  
OHW  C18  C17  DOUB  Y  N  10  
OHW  C23  C17  SING  Y  N  11  
OHW  C23  C4   SING  Y  N  12  
OHW  C17  N3   SING  Y  N  13  
OHW  C2   C3   SING  N  N  14  
OHW  C2   C1   SING  N  N  15  
OHW  C4   C3   SING  N  N  16  
OHW  C4   C5   DOUB  Y  N  17  
OHW  N3   C5   SING  Y  N  18  
OHW  C5   C6   SING  N  N  19  
OHW  C15  O1   SING  N  N  20  
OHW  C15  C16  SING  N  N  21  
OHW  O1   C14  SING  N  N  22  
OHW  C14  C13  SING  N  N  23  
OHW  C7   C6   SING  N  N  24  
OHW  C7   C8   SING  N  N  25  
OHW  C16  N2   SING  N  N  26  
OHW  C6   N1   SING  N  N  27  
OHW  N2   C13  SING  N  N  28  
OHW  N2   C12  SING  N  N  29  
OHW  N1   C11  SING  N  N  30  
OHW  N1   C10  SING  N  N  31  
OHW  C8   C9   SING  N  N  32  
OHW  C11  C12  SING  N  N  33  
OHW  C9   C10  SING  N  N  34  
OHW  C3   H1   SING  N  N  35  
OHW  C3   H2   SING  N  N  36  
OHW  C2   H3   SING  N  N  37  
OHW  C2   H4   SING  N  N  38  
OHW  C1   H5   SING  N  N  39  
OHW  C1   H6   SING  N  N  40  
OHW  C1   H7   SING  N  N  41  
OHW  C6   H9   SING  N  N  42  
OHW  C7   H10  SING  N  N  43  
OHW  C7   H11  SING  N  N  44  
OHW  C16  H12  SING  N  N  45  
OHW  C16  H13  SING  N  N  46  
OHW  C18  H14  SING  N  N  47  
OHW  C15  H15  SING  N  N  48  
OHW  C15  H16  SING  N  N  49  
OHW  C14  H17  SING  N  N  50  
OHW  C14  H18  SING  N  N  51  
OHW  C10  H19  SING  N  N  52  
OHW  C10  H20  SING  N  N  53  
OHW  C9   H21  SING  N  N  54  
OHW  C9   H22  SING  N  N  55  
OHW  C8   H23  SING  N  N  56  
OHW  C8   H24  SING  N  N  57  
OHW  C13  H25  SING  N  N  58  
OHW  C13  H26  SING  N  N  59  
OHW  C12  H27  SING  N  N  60  
OHW  C12  H28  SING  N  N  61  
OHW  C11  H29  SING  N  N  62  
OHW  C11  H30  SING  N  N  63  
OHW  C21  H32  SING  N  N  64  
OHW  C22  H33  SING  N  N  65  
OHW  N3   H34  SING  N  N  66  
#   #
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
OHW  InChI             InChI                 1.03   "InChI=1S/C23H32F3N3O2/c1-2-5-19-18-8-7-17(31-23(24,25)26)16-20(18)27-22(19)21-6-3-4-9-29(21)11-10-28-12-14-30-15-13-28/h7-8,16,21,27H,2-6,9-15H2,1H3/t21-/m1/s1"  
OHW  InChIKey          InChI                 1.03   UNPIVXUWRQMOQC-OAQYLSRUSA-N  
OHW  SMILES_CANONICAL  CACTVS                3.385  "CCCc1c([nH]c2cc(OC(F)(F)F)ccc12)[C@H]3CCCCN3CCN4CCOCC4"  
OHW  SMILES            CACTVS                3.385  "CCCc1c([nH]c2cc(OC(F)(F)F)ccc12)[CH]3CCCCN3CCN4CCOCC4"  
OHW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCc1c2ccc(cc2[nH]c1[C@H]3CCCCN3CCN4CCOCC4)OC(F)(F)F"  
OHW  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCc1c2ccc(cc2[nH]c1C3CCCCN3CCN4CCOCC4)OC(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          OHW
_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       "4-[2-[(2~{R})-2-[3-propyl-6-(trifluoromethyloxy)-1~{H}-indol-2-yl]piperidin-1-yl]ethyl]morpholine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OHW  "Create component"  2020-03-12  PDBE  
OHW  "Initial release"   2020-05-20  RCSB  
OHW  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     OHW
_pdbx_chem_comp_synonyms.name        CAD204520
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
