data_WNY
#

_chem_comp.id                                   WNY
_chem_comp.name                                 "1-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H15 Cl N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-30
_chem_comp.pdbx_modified_date                   2020-11-06
_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                       238.713
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WNY
_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       5RY0
_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
WNY  C10  C1   C   0  1  Y  N  N  -34.337  22.112  -0.351   0.910   0.077   0.401  C10  WNY   1  
WNY  C13  C2   C   0  1  Y  N  N  -34.592  22.330  -3.098   3.625  -0.023  -0.126  C13  WNY   2  
WNY  C15  C3   C   0  1  Y  N  N  -33.444  22.774  -2.481   2.846  -1.153  -0.300  C15  WNY   3  
WNY  C01  C4   C   0  1  N  N  N  -35.337  22.982   5.916  -5.046   1.063  -1.045  C01  WNY   4  
WNY  C02  C5   C   0  1  N  N  N  -34.055  22.998   5.085  -4.384  -0.128  -0.402  C02  WNY   5  
WNY  C05  C6   C   0  1  N  N  N  -32.720  22.174   3.120  -2.552  -1.129   0.885  C05  WNY   6  
WNY  C06  C7   C   0  1  N  N  N  -32.883  21.582   1.724  -1.095  -1.173   0.412  C06  WNY   7  
WNY  C08  C8   C   0  1  N  N  N  -35.302  21.580   1.983  -1.108   1.196  -0.106  C08  WNY   8  
WNY  C09  C9   C   0  1  N  N  N  -34.898  21.288   3.426  -2.566   1.337   0.346  C09  WNY   9  
WNY  C11  C10  C   0  1  Y  N  N  -35.502  21.670  -0.987   1.696   1.208   0.579  C11  WNY  10  
WNY  C12  C11  C   0  1  Y  N  N  -35.621  21.774  -2.363   3.050   1.156   0.315  C12  WNY  11  
WNY  C16  C12  C   0  1  Y  N  N  -33.312  22.662  -1.110   1.491  -1.106  -0.038  C16  WNY  12  
WNY  N04  N1   N   0  1  N  N  N  -33.902  22.168   3.902  -3.214   0.021   0.250  N04  WNY  13  
WNY  N07  N2   N   0  1  N  N  N  -34.173  22.010   1.092  -0.461   0.127   0.667  N07  WNY  14  
WNY  O03  O1   O   0  1  N  N  N  -33.165  23.713   5.410  -4.905  -1.222  -0.471  O03  WNY  15  
WNY  CL1  CL1  CL  0  0  N  N  N  -34.722  22.487  -4.854   5.328  -0.086  -0.457  CL1  WNY  16  
WNY  H1   H1   H   0  1  N  N  N  -32.648  23.209  -3.067   3.297  -2.072  -0.645  H1   WNY  17  
WNY  H2   H2   H   0  1  N  N  N  -35.240  23.687   6.755  -5.975   0.750  -1.521  H2   WNY  18  
WNY  H3   H3   H   0  1  N  N  N  -36.187  23.279   5.284  -5.262   1.813  -0.284  H3   WNY  19  
WNY  H4   H4   H   0  1  N  N  N  -35.508  21.968   6.307  -4.379   1.489  -1.794  H4   WNY  20  
WNY  H5   H5   H   0  1  N  N  N  -31.953  21.593   3.652  -3.059  -2.049   0.595  H5   WNY  21  
WNY  H6   H6   H   0  1  N  N  N  -32.383  23.216   3.014  -2.585  -1.018   1.969  H6   WNY  22  
WNY  H7   H7   H   0  1  N  N  N  -32.868  20.485   1.797  -0.559  -1.952   0.956  H7   WNY  23  
WNY  H8   H8   H   0  1  N  N  N  -32.047  21.919   1.093  -1.065  -1.390  -0.656  H8   WNY  24  
WNY  H9   H9   H   0  1  N  N  N  -36.055  22.382   1.993  -1.079   0.947  -1.166  H9   WNY  25  
WNY  H10  H10  H   0  1  N  N  N  -35.745  20.666   1.559  -0.582   2.136   0.062  H10  WNY  26  
WNY  H11  H11  H   0  1  N  N  N  -35.787  21.383   4.067  -2.597   1.687   1.378  H11  WNY  27  
WNY  H12  H12  H   0  1  N  N  N  -34.514  20.259   3.483  -3.082   2.048  -0.300  H12  WNY  28  
WNY  H13  H13  H   0  1  N  N  N  -36.308  21.248  -0.405   1.247   2.128   0.924  H13  WNY  29  
WNY  H14  H14  H   0  1  N  N  N  -36.514  21.422  -2.859   3.661   2.035   0.454  H14  WNY  30  
WNY  H15  H15  H   0  1  N  N  N  -32.408  23.003  -0.627   0.883  -1.989  -0.173  H15  WNY  31  
#   #
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
WNY  CL1  C13  SING  N  N   1  
WNY  C13  C15  DOUB  Y  N   2  
WNY  C13  C12  SING  Y  N   3  
WNY  C15  C16  SING  Y  N   4  
WNY  C12  C11  DOUB  Y  N   5  
WNY  C16  C10  DOUB  Y  N   6  
WNY  C11  C10  SING  Y  N   7  
WNY  C10  N07  SING  N  N   8  
WNY  N07  C06  SING  N  N   9  
WNY  N07  C08  SING  N  N  10  
WNY  C06  C05  SING  N  N  11  
WNY  C08  C09  SING  N  N  12  
WNY  C05  N04  SING  N  N  13  
WNY  C09  N04  SING  N  N  14  
WNY  N04  C02  SING  N  N  15  
WNY  C02  O03  DOUB  N  N  16  
WNY  C02  C01  SING  N  N  17  
WNY  C15  H1   SING  N  N  18  
WNY  C01  H2   SING  N  N  19  
WNY  C01  H3   SING  N  N  20  
WNY  C01  H4   SING  N  N  21  
WNY  C05  H5   SING  N  N  22  
WNY  C05  H6   SING  N  N  23  
WNY  C06  H7   SING  N  N  24  
WNY  C06  H8   SING  N  N  25  
WNY  C08  H9   SING  N  N  26  
WNY  C08  H10  SING  N  N  27  
WNY  C09  H11  SING  N  N  28  
WNY  C09  H12  SING  N  N  29  
WNY  C11  H13  SING  N  N  30  
WNY  C12  H14  SING  N  N  31  
WNY  C16  H15  SING  N  N  32  
#   #
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
WNY  SMILES            ACDLabs               12.01  "c2(N1CCN(C(C)=O)CC1)ccc(cc2)Cl"  
WNY  InChI             InChI                 1.03   "InChI=1S/C12H15ClN2O/c1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12/h2-5H,6-9H2,1H3"  
WNY  InChIKey          InChI                 1.03   UVYFWYMZWQBGAQ-UHFFFAOYSA-N  
WNY  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)N1CCN(CC1)c2ccc(Cl)cc2"  
WNY  SMILES            CACTVS                3.385  "CC(=O)N1CCN(CC1)c2ccc(Cl)cc2"  
WNY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)N1CCN(CC1)c2ccc(cc2)Cl"  
WNY  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)N1CCN(CC1)c2ccc(cc2)Cl"  
#   #
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
WNY  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-one"  
WNY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WNY  "Create component"  2020-10-30  RCSB  
WNY  "Initial release"   2020-11-11  RCSB  
##
