data_SU7
#

_chem_comp.id                                   SU7
_chem_comp.name                                 "3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H18 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-11
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       242.316
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SU7
_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       5R9Y
_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
SU7  N1   N1   N  0  1  N  N  N  43.234  122.727  35.329   6.180   1.428  -0.335  N1   SU7   1  
SU7  C4   C1   C  0  1  Y  N  N  50.954  117.386  31.365  -3.240   1.030  -0.902  C4   SU7   2  
SU7  C5   C2   C  0  1  Y  N  N  52.234  117.603  30.842  -4.261   1.837  -0.437  C5   SU7   3  
SU7  C6   C3   C  0  1  N  N  N  49.156  117.843  33.082  -2.027  -1.158  -0.974  C6   SU7   4  
SU7  C7   C4   C  0  1  N  N  N  48.078  118.383  32.104  -0.805  -1.023  -0.062  C7   SU7   5  
SU7  C8   C5   C  0  1  N  N  N  48.416  119.848  31.712  -0.261   0.405  -0.147  C8   SU7   6  
SU7  C10  C6   C  0  1  N  N  N  45.719  119.081  31.994   1.483  -1.896   0.427  C10  SU7   7  
SU7  C13  C7   C  0  1  N  N  N  44.131  120.794  33.835   3.640   1.271   0.238  C13  SU7   8  
SU7  N    N2   N  0  1  N  N  N  46.031  120.532  32.186   1.923  -0.495   0.463  N    SU7   9  
SU7  C    C8   C  0  1  Y  N  N  53.115  118.538  31.442  -5.178   1.339   0.470  C    SU7  10  
SU7  O    O1   O  0  1  N  N  N  45.768  122.459  33.340   4.006  -1.039  -0.074  O    SU7  11  
SU7  C1   C9   C  0  1  Y  N  N  52.705  119.251  32.572  -5.074   0.033   0.911  C1   SU7  12  
SU7  C11  C10  C  0  1  N  N  N  46.675  118.248  32.761   0.275  -2.010  -0.509  C11  SU7  13  
SU7  C12  C11  C  0  1  N  N  N  45.348  121.317  33.108   3.204  -0.171   0.198  C12  SU7  14  
SU7  C14  C12  C  0  1  N  N  N  43.639  121.844  34.693   5.074   1.360  -0.085  C14  SU7  15  
SU7  C2   C13  C  0  1  Y  N  N  51.419  119.019  33.100  -4.054  -0.775   0.444  C2   SU7  16  
SU7  C3   C14  C  0  1  Y  N  N  50.542  118.094  32.512  -3.136  -0.276  -0.461  C3   SU7  17  
SU7  C9   C15  C  0  1  N  N  N  47.470  120.872  32.105   0.940   0.546   0.792  C9   SU7  18  
SU7  H1   H1   H  0  1  N  N  N  50.286  116.681  30.893  -2.527   1.418  -1.614  H1   SU7  19  
SU7  H2   H2   H  0  1  N  N  N  52.555  117.051  29.971  -4.342   2.858  -0.781  H2   SU7  20  
SU7  H3   H3   H  0  1  N  N  N  49.061  118.357  34.050  -1.760  -0.856  -1.986  H3   SU7  21  
SU7  H4   H4   H  0  1  N  N  N  49.010  116.762  33.225  -2.362  -2.196  -0.981  H4   SU7  22  
SU7  H5   H5   H  0  1  N  N  N  48.095  117.767  31.193  -1.094  -1.241   0.966  H5   SU7  23  
SU7  H6   H6   H  0  1  N  N  N  49.384  120.098  32.170   0.050   0.615  -1.171  H6   SU7  24  
SU7  H7   H7   H  0  1  N  N  N  48.508  119.885  30.616  -1.039   1.109   0.148  H7   SU7  25  
SU7  H8   H8   H  0  1  N  N  N  44.697  118.879  32.346   2.293  -2.524   0.056  H8   SU7  26  
SU7  H9   H9   H  0  1  N  N  N  45.795  118.831  30.925   1.200  -2.216   1.430  H9   SU7  27  
SU7  H10  H10  H  0  1  N  N  N  43.355  120.511  33.108   3.067   1.845  -0.490  H10  SU7  28  
SU7  H11  H11  H  0  1  N  N  N  44.405  119.916  34.439   3.467   1.675   1.236  H11  SU7  29  
SU7  H12  H12  H  0  1  N  N  N  54.099  118.699  31.027  -5.975   1.970   0.834  H12  SU7  30  
SU7  H13  H13  H  0  1  N  N  N  53.365  119.970  33.034  -5.790  -0.357   1.620  H13  SU7  31  
SU7  H14  H14  H  0  1  N  N  N  46.718  118.596  33.804  -0.120  -3.025  -0.470  H14  SU7  32  
SU7  H15  H15  H  0  1  N  N  N  46.353  117.196  32.738   0.582  -1.778  -1.528  H15  SU7  33  
SU7  H16  H16  H  0  1  N  N  N  51.101  119.565  33.976  -3.973  -1.796   0.789  H16  SU7  34  
SU7  H17  H17  H  0  1  N  N  N  47.774  121.225  33.102   1.392   1.529   0.662  H17  SU7  35  
SU7  H18  H18  H  0  1  N  N  N  47.566  121.694  31.380   0.613   0.425   1.825  H18  SU7  36  
#   #
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
SU7  C5   C4   DOUB  Y  N   1  
SU7  C5   C    SING  Y  N   2  
SU7  C4   C3   SING  Y  N   3  
SU7  C    C1   DOUB  Y  N   4  
SU7  C8   C7   SING  N  N   5  
SU7  C8   C9   SING  N  N   6  
SU7  C10  N    SING  N  N   7  
SU7  C10  C11  SING  N  N   8  
SU7  C7   C11  SING  N  N   9  
SU7  C7   C6   SING  N  N  10  
SU7  C9   N    SING  N  N  11  
SU7  N    C12  SING  N  N  12  
SU7  C3   C6   SING  N  N  13  
SU7  C3   C2   DOUB  Y  N  14  
SU7  C1   C2   SING  Y  N  15  
SU7  C12  O    DOUB  N  N  16  
SU7  C12  C13  SING  N  N  17  
SU7  C13  C14  SING  N  N  18  
SU7  C14  N1   TRIP  N  N  19  
SU7  C4   H1   SING  N  N  20  
SU7  C5   H2   SING  N  N  21  
SU7  C6   H3   SING  N  N  22  
SU7  C6   H4   SING  N  N  23  
SU7  C7   H5   SING  N  N  24  
SU7  C8   H6   SING  N  N  25  
SU7  C8   H7   SING  N  N  26  
SU7  C10  H8   SING  N  N  27  
SU7  C10  H9   SING  N  N  28  
SU7  C13  H10  SING  N  N  29  
SU7  C13  H11  SING  N  N  30  
SU7  C    H12  SING  N  N  31  
SU7  C1   H13  SING  N  N  32  
SU7  C11  H14  SING  N  N  33  
SU7  C11  H15  SING  N  N  34  
SU7  C2   H16  SING  N  N  35  
SU7  C9   H17  SING  N  N  36  
SU7  C9   H18  SING  N  N  37  
#   #
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
SU7  InChI             InChI                 1.03   "InChI=1S/C15H18N2O/c16-9-6-15(18)17-10-7-14(8-11-17)12-13-4-2-1-3-5-13/h1-5,14H,6-8,10-12H2"  
SU7  InChIKey          InChI                 1.03   ZCRMYTZFCMQXHR-UHFFFAOYSA-N  
SU7  SMILES_CANONICAL  CACTVS                3.385  "O=C(CC#N)N1CCC(CC1)Cc2ccccc2"  
SU7  SMILES            CACTVS                3.385  "O=C(CC#N)N1CCC(CC1)Cc2ccccc2"  
SU7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)CC2CCN(CC2)C(=O)CC#N"  
SU7  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)CC2CCN(CC2)C(=O)CC#N"  
#
_pdbx_chem_comp_identifier.comp_id          SU7
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SU7  "Create component"  2020-03-11  RCSB  
SU7  "Initial release"   2020-07-22  RCSB  
##
