data_UHN
#

_chem_comp.id                                   UHN
_chem_comp.name                                 "4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H22 N2 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-23
_chem_comp.pdbx_modified_date                   2021-06-04
_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                       322.422
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UHN
_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       7NM1
_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
UHN  C10  C1   C  0  1  N  N  N  -13.502  16.710   1.991   5.062  -1.008  -1.066  C10  UHN   1  
UHN  C13  C2   C  0  1  N  N  N  -14.943  16.448   3.644   5.110  -0.317   1.229  C13  UHN   2  
UHN  C15  C3   C  0  1  Y  N  N  -19.131  21.151  -0.736  -2.989   0.486   1.249  C15  UHN   3  
UHN  C17  C4   C  0  1  Y  N  N  -19.151  21.433  -3.114  -4.751  -0.907   0.396  C17  UHN   4  
UHN  C20  C5   C  0  1  Y  N  N  -17.948  22.144  -3.087  -4.203  -0.807  -0.887  C20  UHN   5  
UHN  C21  C6   C  0  1  Y  N  N  -17.327  22.339  -1.849  -3.061  -0.061  -1.088  C21  UHN   6  
UHN  C04  C7   C  0  1  N  N  N  -15.304  19.998   0.505   0.840  -0.257  -1.228  C04  UHN   7  
UHN  C05  C8   C  0  1  N  N  N  -14.445  19.012   1.324   2.346   0.009  -1.322  C05  UHN   8  
UHN  C06  C9   C  0  1  N  N  N  -15.214  17.961   2.010   3.004  -0.322   0.020  C06  UHN   9  
UHN  C07  C10  C  0  1  N  N  N  -16.375  18.509   2.707   2.421   0.579   1.111  C07  UHN  10  
UHN  C08  C11  C  0  1  N  N  N  -17.238  19.448   1.873   0.917   0.319   1.233  C08  UHN  11  
UHN  C11  C12  C  0  1  N  N  N  -13.215  15.321   2.779   6.164  -1.805  -0.337  C11  UHN  12  
UHN  C12  C13  C  0  1  N  N  N  -13.953  15.278   3.792   6.501  -0.903   0.879  C12  UHN  13  
UHN  C14  C14  C  0  1  Y  N  N  -17.932  21.851  -0.689  -2.452   0.580  -0.023  C14  UHN  14  
UHN  C16  C15  C  0  1  Y  N  N  -19.740  20.942  -1.960  -4.133  -0.252   1.465  C16  UHN  15  
UHN  C18  C16  C  0  1  N  N  N  -19.906  21.162  -4.405  -5.970  -1.701   0.619  C18  UHN  16  
UHN  N03  N1   N  0  1  N  N  N  -16.398  20.613   1.377   0.298   0.495  -0.088  N03  UHN  17  
UHN  N09  N2   N  0  1  N  N  N  -14.313  17.431   2.677   4.452  -0.100  -0.077  N09  UHN  18  
UHN  O01  O1   O  0  1  N  N  N  -16.307  23.242   0.996  -0.991   1.894  -1.660  O01  UHN  19  
UHN  O22  O2   O  0  1  N  N  N  -18.230  22.471   1.941  -0.916   2.463   0.772  O22  UHN  20  
UHN  S02  S1   S  0  1  N  N  N  -17.197  22.077   0.982  -0.986   1.521  -0.289  S02  UHN  21  
UHN  H1   H1   H  0  1  N  N  N  -13.947  16.490   1.010   5.499  -0.430  -1.881  H1   UHN  22  
UHN  H2   H2   H  0  1  N  N  N  -12.556  17.254   1.851   4.307  -1.691  -1.457  H2   UHN  23  
UHN  H3   H3   H  0  1  N  N  N  -15.110  16.929   4.619   4.540  -1.026   1.828  H3   UHN  24  
UHN  H4   H4   H  0  1  N  N  N  -15.902  16.085   3.245   5.220   0.627   1.762  H4   UHN  25  
UHN  H5   H5   H  0  1  N  N  N  -19.581  20.775   0.171  -2.508   0.989   2.075  H5   UHN  26  
UHN  H6   H6   H  0  1  N  N  N  -17.511  22.531  -3.995  -4.674  -1.310  -1.718  H6   UHN  27  
UHN  H7   H7   H  0  1  N  N  N  -16.385  22.864  -1.791  -2.636   0.017  -2.078  H7   UHN  28  
UHN  H8   H8   H  0  1  N  N  N  -14.660  20.800   0.114   0.353   0.070  -2.147  H8   UHN  29  
UHN  H9   H9   H  0  1  N  N  N  -15.770  19.460  -0.334   0.666  -1.323  -1.079  H9   UHN  30  
UHN  H10  H10  H  0  1  N  N  N  -13.733  18.527   0.641   2.778  -0.617  -2.103  H10  UHN  31  
UHN  H11  H11  H  0  1  N  N  N  -13.893  19.585   2.083   2.516   1.059  -1.561  H11  UHN  32  
UHN  H12  H12  H  0  1  N  N  N  -15.586  17.270   1.239   2.812  -1.366   0.270  H12  UHN  33  
UHN  H13  H13  H  0  1  N  N  N  -16.016  19.065   3.586   2.907   0.359   2.062  H13  UHN  34  
UHN  H14  H14  H  0  1  N  N  N  -17.004  17.669   3.037   2.591   1.623   0.849  H14  UHN  35  
UHN  H15  H15  H  0  1  N  N  N  -18.064  19.830   2.491   0.749  -0.699   1.583  H15  UHN  36  
UHN  H16  H16  H  0  1  N  N  N  -17.647  18.900   1.012   0.480   1.025   1.940  H16  UHN  37  
UHN  H17  H17  H  0  1  N  N  N  -13.438  14.468   2.121   5.785  -2.772  -0.007  H17  UHN  38  
UHN  H18  H18  H  0  1  N  N  N  -12.160  15.280   3.087   7.037  -1.930  -0.978  H18  UHN  39  
UHN  H19  H19  H  0  1  N  N  N  -14.495  14.321   3.830   7.198  -0.113   0.598  H19  UHN  40  
UHN  H20  H20  H  0  1  N  N  N  -13.354  15.397   4.707   6.895  -1.494   1.706  H20  UHN  41  
UHN  H21  H21  H  0  1  N  N  N  -20.671  20.398  -2.016  -4.551  -0.325   2.459  H21  UHN  42  
UHN  H22  H22  H  0  1  N  N  N  -20.716  20.450  -4.467  -6.391  -1.776   1.611  H22  UHN  43  
UHN  O1   O3   O  0  1  N  Y  N  -19.463  21.919  -5.527  -6.501  -2.271  -0.310  O1   UHN  44  
#   #
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
UHN  C18  C17  SING  N  N   1  
UHN  C17  C20  DOUB  Y  N   2  
UHN  C17  C16  SING  Y  N   3  
UHN  C20  C21  SING  Y  N   4  
UHN  C16  C15  DOUB  Y  N   5  
UHN  C21  C14  DOUB  Y  N   6  
UHN  C15  C14  SING  Y  N   7  
UHN  C14  S02  SING  N  N   8  
UHN  C04  C05  SING  N  N   9  
UHN  C04  N03  SING  N  N  10  
UHN  S02  O01  DOUB  N  N  11  
UHN  S02  N03  SING  N  N  12  
UHN  S02  O22  DOUB  N  N  13  
UHN  C05  C06  SING  N  N  14  
UHN  N03  C08  SING  N  N  15  
UHN  C08  C07  SING  N  N  16  
UHN  C10  N09  SING  N  N  17  
UHN  C10  C11  SING  N  N  18  
UHN  C06  N09  SING  N  N  19  
UHN  C06  C07  SING  N  N  20  
UHN  N09  C13  SING  N  N  21  
UHN  C11  C12  SING  N  N  22  
UHN  C13  C12  SING  N  N  23  
UHN  C10  H1   SING  N  N  24  
UHN  C10  H2   SING  N  N  25  
UHN  C13  H3   SING  N  N  26  
UHN  C13  H4   SING  N  N  27  
UHN  C15  H5   SING  N  N  28  
UHN  C20  H6   SING  N  N  29  
UHN  C21  H7   SING  N  N  30  
UHN  C04  H8   SING  N  N  31  
UHN  C04  H9   SING  N  N  32  
UHN  C05  H10  SING  N  N  33  
UHN  C05  H11  SING  N  N  34  
UHN  C06  H12  SING  N  N  35  
UHN  C07  H13  SING  N  N  36  
UHN  C07  H14  SING  N  N  37  
UHN  C08  H15  SING  N  N  38  
UHN  C08  H16  SING  N  N  39  
UHN  C11  H17  SING  N  N  40  
UHN  C11  H18  SING  N  N  41  
UHN  C12  H19  SING  N  N  42  
UHN  C12  H20  SING  N  N  43  
UHN  C16  H21  SING  N  N  44  
UHN  C18  H22  SING  N  N  45  
UHN  C18  O1   DOUB  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
UHN  InChI             InChI                 1.03   "InChI=1S/C16H22N2O3S/c19-13-14-3-5-16(6-4-14)22(20,21)18-11-7-15(8-12-18)17-9-1-2-10-17/h3-6,13,15H,1-2,7-12H2"  
UHN  InChIKey          InChI                 1.03   OBIKKFYXQXDQPX-UHFFFAOYSA-N  
UHN  SMILES_CANONICAL  CACTVS                3.385  "O=Cc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)N3CCCC3"  
UHN  SMILES            CACTVS                3.385  "O=Cc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)N3CCCC3"  
UHN  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C=O)S(=O)(=O)N2CCC(CC2)N3CCCC3"  
UHN  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C=O)S(=O)(=O)N2CCC(CC2)N3CCCC3"  
#
_pdbx_chem_comp_identifier.comp_id          UHN
_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-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UHN  "Create component"  2021-02-23  PDBE  
UHN  "Initial release"   2021-06-09  RCSB  
##
