data_S52
#

_chem_comp.id                                   S52
_chem_comp.name                                 "2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H23 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(2-Phenoxy-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-methanone"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-09-10
_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                       397.469
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    S52
_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       3OQK
_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
S52  C1    C1    C  0  1  Y  N  N  -13.562  -20.862  -2.856   4.935  -0.202  -1.955  C1    S52   1  
S52  O1    O1    O  0  1  N  N  N   -9.615  -21.918   0.133   0.254   1.245  -0.609  O1    S52   2  
S52  C2    C2    C  0  1  Y  N  N  -13.719  -22.256  -2.900   3.789  -0.222  -2.729  C2    S52   3  
S52  C3    C3    C  0  1  Y  N  N  -12.667  -23.082  -2.469   2.561  -0.458  -2.143  C3    S52   4  
S52  C4    C4    C  0  1  Y  N  N  -11.424  -22.560  -2.004   2.478  -0.675  -0.774  C4    S52   5  
S52  C5    C5    C  0  1  Y  N  N  -11.321  -21.137  -2.016   3.630  -0.654   0.001  C5    S52   6  
S52  C6    C6    C  0  1  Y  N  N  -12.359  -20.299  -2.411   4.855  -0.417  -0.591  C6    S52   7  
S52  N12   N12   N  0  1  Y  N  N  -10.343  -23.309  -1.635   1.234  -0.913  -0.176  N12   S52   8  
S52  C13   C13   C  0  1  Y  N  N   -9.882  -24.372  -2.346   0.866  -2.099   0.438  C13   S52   9  
S52  C14   C14   C  0  1  Y  N  N   -8.655  -24.756  -1.731  -0.446  -1.949   0.912  C14   S52  10  
S52  C15   C15   C  0  1  Y  N  N   -8.426  -23.870  -0.678  -0.860  -0.581   0.545  C15   S52  11  
S52  C16   C16   C  0  1  Y  N  N   -9.451  -22.957  -0.719   0.218  -0.010  -0.110  C16   S52  12  
S52  C17   C17   C  0  1  Y  N  N  -10.390  -25.119  -3.418   1.530  -3.304   0.640  C17   S52  13  
S52  C18   C18   C  0  1  Y  N  N   -9.665  -26.229  -3.868   0.898  -4.336   1.301  C18   S52  14  
S52  C19   C19   C  0  1  Y  N  N   -8.458  -26.601  -3.247  -0.399  -4.186   1.769  C19   S52  15  
S52  C20   C20   C  0  1  Y  N  N   -7.939  -25.864  -2.178  -1.073  -2.999   1.578  C20   S52  16  
S52  C26   C26   C  0  1  Y  N  N   -9.358  -22.038   1.467   0.698   2.241   0.203  C26   S52  17  
S52  C29   C29   C  0  1  Y  N  N   -8.524  -21.075   2.065   0.655   3.559  -0.228  C29   S52  18  
S52  C30   C30   C  0  1  Y  N  N   -8.251  -21.199   3.435   1.107   4.570   0.598  C30   S52  19  
S52  C31   C31   C  0  1  Y  N  N   -8.781  -22.261   4.192   1.603   4.268   1.854  C31   S52  20  
S52  C32   C32   C  0  1  Y  N  N   -9.595  -23.200   3.566   1.647   2.955   2.285  C32   S52  21  
S52  C33   C33   C  0  1  Y  N  N   -9.894  -23.101   2.204   1.191   1.942   1.465  C33   S52  22  
S52  C39   C39   C  0  1  N  N  N   -7.189  -23.815   0.181  -2.151   0.048   0.823  C39   S52  23  
S52  N40   N40   N  0  1  N  N  N   -6.702  -24.817   0.952  -3.188  -0.143  -0.016  N40   S52  24  
S52  O41   O41   O  0  1  N  N  N   -6.603  -22.702   0.116  -2.289   0.745   1.812  O41   S52  25  
S52  C42   C42   C  0  1  N  N  N   -7.286  -26.154   1.100  -4.523   0.388   0.301  C42   S52  26  
S52  C43   C43   C  0  1  N  N  N   -7.597  -26.381   2.576  -5.032   1.180  -0.908  C43   S52  27  
S52  N44   N44   N  0  1  N  N  N   -6.555  -25.906   3.456  -4.968   0.333  -2.107  N44   S52  28  
S52  C45   C45   C  0  1  N  N  N   -5.919  -24.628   3.180  -3.583  -0.044  -2.420  C45   S52  29  
S52  C46   C46   C  0  1  N  N  N   -5.477  -24.580   1.722  -3.014  -0.882  -1.276  C46   S52  30  
S52  H1    H1    H  0  1  N  N  N  -14.373  -20.220  -3.167   5.894  -0.022  -2.417  H1    S52  31  
S52  H2    H2    H  0  1  N  N  N  -14.640  -22.690  -3.262   3.855  -0.054  -3.794  H2    S52  32  
S52  H3    H3    H  0  1  N  N  N  -12.805  -24.153  -2.491   1.667  -0.473  -2.748  H3    S52  33  
S52  H5    H5    H  0  1  N  N  N  -10.390  -20.688  -1.703   3.568  -0.822   1.066  H5    S52  34  
S52  H6    H6    H  0  1  N  N  N  -12.239  -19.226  -2.375   5.751  -0.401   0.011  H6    S52  35  
S52  H17   H17   H  0  1  N  N  N  -11.323  -24.844  -3.888   2.540  -3.432   0.279  H17   S52  36  
S52  H18   H18   H  0  1  N  N  N  -10.036  -26.807  -4.702   1.418  -5.271   1.455  H18   S52  37  
S52  H19   H19   H  0  1  N  N  N   -7.924  -27.470  -3.602  -0.882  -5.003   2.285  H19   S52  38  
S52  H20   H20   H  0  1  N  N  N   -7.007  -26.147  -1.711  -2.083  -2.884   1.943  H20   S52  39  
S52  H29   H29   H  0  1  N  N  N   -8.107  -20.264   1.486   0.269   3.796  -1.209  H29   S52  40  
S52  H30   H30   H  0  1  N  N  N   -7.622  -20.466   3.918   1.074   5.596   0.264  H30   S52  41  
S52  H31   H31   H  0  1  N  N  N   -8.559  -22.346   5.245   1.956   5.060   2.498  H31   S52  42  
S52  H32   H32   H  0  1  N  N  N  -10.002  -24.018   4.141   2.035   2.722   3.266  H32   S52  43  
S52  H33   H33   H  0  1  N  N  N  -10.529  -23.833   1.727   1.221   0.917   1.804  H33   S52  44  
S52  H42   H42   H  0  1  N  N  N   -8.210  -26.225   0.508  -5.205  -0.437   0.511  H42   S52  45  
S52  H42A  H42A  H  0  0  N  N  N   -6.573  -26.914   0.747  -4.460   1.044   1.169  H42A  S52  46  
S52  H43   H43   H  0  1  N  N  N   -8.525  -25.843   2.819  -6.063   1.487  -0.734  H43   S52  47  
S52  H43A  H43A  H  0  0  N  N  N   -7.720  -27.462   2.740  -4.408   2.062  -1.053  H43A  S52  48  
S52  HN44  HN44  H  0  0  N  N  N   -6.969  -25.824   4.363  -5.551  -0.484  -2.004  HN44  S52  49  
S52  H45   H45   H  0  1  N  N  N   -6.634  -23.815   3.372  -3.564  -0.625  -3.342  H45   S52  50  
S52  H45A  H45A  H  0  0  N  N  N   -5.041  -24.508   3.832  -2.980   0.855  -2.543  H45A  S52  51  
S52  H46   H46   H  0  1  N  N  N   -4.722  -25.352   1.512  -1.954  -1.064  -1.449  H46   S52  52  
S52  H46A  H46A  H  0  0  N  N  N   -5.037  -23.603   1.474  -3.548  -1.831  -1.220  H46A  S52  53  
#   #
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
S52  C1   C2    DOUB  Y  N   1  
S52  C1   C6    SING  Y  N   2  
S52  O1   C16   SING  N  N   3  
S52  O1   C26   SING  N  N   4  
S52  C2   C3    SING  Y  N   5  
S52  C3   C4    DOUB  Y  N   6  
S52  C4   C5    SING  Y  N   7  
S52  C4   N12   SING  Y  N   8  
S52  C5   C6    DOUB  Y  N   9  
S52  N12  C13   SING  Y  N  10  
S52  N12  C16   SING  Y  N  11  
S52  C13  C14   DOUB  Y  N  12  
S52  C13  C17   SING  Y  N  13  
S52  C14  C15   SING  Y  N  14  
S52  C14  C20   SING  Y  N  15  
S52  C15  C16   DOUB  Y  N  16  
S52  C15  C39   SING  N  N  17  
S52  C17  C18   DOUB  Y  N  18  
S52  C18  C19   SING  Y  N  19  
S52  C19  C20   DOUB  Y  N  20  
S52  C26  C29   DOUB  Y  N  21  
S52  C26  C33   SING  Y  N  22  
S52  C29  C30   SING  Y  N  23  
S52  C30  C31   DOUB  Y  N  24  
S52  C31  C32   SING  Y  N  25  
S52  C32  C33   DOUB  Y  N  26  
S52  C39  N40   SING  N  N  27  
S52  C39  O41   DOUB  N  N  28  
S52  N40  C42   SING  N  N  29  
S52  N40  C46   SING  N  N  30  
S52  C42  C43   SING  N  N  31  
S52  C43  N44   SING  N  N  32  
S52  N44  C45   SING  N  N  33  
S52  C45  C46   SING  N  N  34  
S52  C1   H1    SING  N  N  35  
S52  C2   H2    SING  N  N  36  
S52  C3   H3    SING  N  N  37  
S52  C5   H5    SING  N  N  38  
S52  C6   H6    SING  N  N  39  
S52  C17  H17   SING  N  N  40  
S52  C18  H18   SING  N  N  41  
S52  C19  H19   SING  N  N  42  
S52  C20  H20   SING  N  N  43  
S52  C29  H29   SING  N  N  44  
S52  C30  H30   SING  N  N  45  
S52  C31  H31   SING  N  N  46  
S52  C32  H32   SING  N  N  47  
S52  C33  H33   SING  N  N  48  
S52  C42  H42   SING  N  N  49  
S52  C42  H42A  SING  N  N  50  
S52  C43  H43   SING  N  N  51  
S52  C43  H43A  SING  N  N  52  
S52  N44  HN44  SING  N  N  53  
S52  C45  H45   SING  N  N  54  
S52  C45  H45A  SING  N  N  55  
S52  C46  H46   SING  N  N  56  
S52  C46  H46A  SING  N  N  57  
#   #
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
S52  SMILES            ACDLabs               12.01  "O=C(c4c1ccccc1n(c2ccccc2)c4Oc3ccccc3)N5CCNCC5"  
S52  SMILES_CANONICAL  CACTVS                3.370  "O=C(N1CCNCC1)c2c(Oc3ccccc3)n(c4ccccc4)c5ccccc25"  
S52  SMILES            CACTVS                3.370  "O=C(N1CCNCC1)c2c(Oc3ccccc3)n(c4ccccc4)c5ccccc25"  
S52  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "c1ccc(cc1)n2c3ccccc3c(c2Oc4ccccc4)C(=O)N5CCNCC5"  
S52  SMILES            "OpenEye OEToolkits"  1.7.0  "c1ccc(cc1)n2c3ccccc3c(c2Oc4ccccc4)C(=O)N5CCNCC5"  
S52  InChI             InChI                 1.03   "InChI=1S/C25H23N3O2/c29-24(27-17-15-26-16-18-27)23-21-13-7-8-14-22(21)28(19-9-3-1-4-10-19)25(23)30-20-11-5-2-6-12-20/h1-14,26H,15-18H2"  
S52  InChIKey          InChI                 1.03   PAQQZWUEZAUGRI-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
S52  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2-phenoxy-1-phenyl-1H-indol-3-yl)(piperazin-1-yl)methanone"  
S52  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "(2-phenoxy-1-phenyl-indol-3-yl)-piperazin-1-yl-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
S52  "Create component"      2010-09-10  RCSB  
S52  "Modify aromatic_flag"  2011-06-04  RCSB  
S52  "Modify descriptor"     2011-06-04  RCSB  
S52  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     S52
_pdbx_chem_comp_synonyms.name        "(2-Phenoxy-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-methanone"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
