data_GNW
#

_chem_comp.id                                   GNW
_chem_comp.name                                 "1-[(3-chlorophenyl)methyl]piperazine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H15 Cl N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-09-29
_chem_comp.pdbx_modified_date                   2019-02-22
_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                       210.703
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GNW
_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       6HS0
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
GNW  C4   C1   C   0  1  N  N  N  19.134  -24.427  -35.069   4.221   0.192   0.252  C4   GNW   1  
GNW  C5   C2   C   0  1  N  N  N  18.364  -25.217  -38.667   0.821   1.070  -1.111  C5   GNW   2  
GNW  C6   C3   C   0  1  Y  N  N  17.097  -26.032  -38.655  -0.527   1.003  -0.441  C6   GNW   3  
GNW  C11  C4   C   0  1  Y  N  N  15.833  -25.506  -38.908  -1.333  -0.105  -0.619  C11  GNW   4  
GNW  C7   C5   C   0  1  Y  N  N  17.189  -27.372  -38.351  -0.954   2.048   0.357  C7   GNW   5  
GNW  C8   C6   C   0  1  Y  N  N  16.071  -28.158  -38.330  -2.191   1.987   0.973  C8   GNW   6  
GNW  C9   C7   C   0  1  Y  N  N  14.825  -27.658  -38.549  -2.999   0.881   0.792  C9   GNW   7  
GNW  C10  C8   C   0  1  Y  N  N  14.722  -26.326  -38.851  -2.570  -0.167  -0.003  C10  GNW   8  
GNW  N1   N1   N   0  1  N  N  N  19.097  -25.223  -37.390   1.838   0.487  -0.226  N1   GNW   9  
GNW  N2   N2   N   0  1  N  N  N  20.528  -23.978  -35.188   3.997  -1.249   0.435  N2   GNW  10  
GNW  C3   C9   C   0  1  N  N  N  18.412  -24.420  -36.388   3.191   0.745  -0.737  C3   GNW  11  
GNW  C1   C10  C   0  1  N  N  N  20.470  -24.723  -37.536   1.613  -0.955  -0.043  C1   GNW  12  
GNW  C2   C11  C   0  1  N  N  N  21.218  -24.757  -36.204   2.643  -1.507   0.946  C2   GNW  13  
GNW  CL1  CL1  CL  0  0  N  N  N  13.143  -25.676  -39.128  -3.583  -1.559  -0.225  CL1  GNW  14  
GNW  H1   H1   H   0  1  N  N  N  18.606  -23.757  -34.374   4.115   0.701   1.210  H1   GNW  15  
GNW  H2   H2   H   0  1  N  N  N  19.126  -25.451  -34.668   5.225   0.357  -0.139  H2   GNW  16  
GNW  H3   H3   H   0  1  N  N  N  19.026  -25.620  -39.447   0.790   0.511  -2.046  H3   GNW  17  
GNW  H4   H4   H   0  1  N  N  N  18.103  -24.176  -38.910   1.073   2.110  -1.318  H4   GNW  18  
GNW  H5   H5   H   0  1  N  N  N  15.721  -24.459  -39.148  -0.997  -0.924  -1.239  H5   GNW  19  
GNW  H6   H6   H   0  1  N  N  N  18.153  -27.805  -38.127  -0.323   2.912   0.499  H6   GNW  20  
GNW  H7   H7   H   0  1  N  N  N  16.181  -29.214  -38.132  -2.524   2.804   1.596  H7   GNW  21  
GNW  H8   H8   H   0  1  N  N  N  13.950  -28.288  -38.487  -3.965   0.834   1.274  H8   GNW  22  
GNW  H10  H10  H   0  1  N  N  N  20.990  -24.097  -34.309   4.695  -1.649   1.043  H10  GNW  23  
GNW  H12  H12  H   0  1  N  N  N  18.344  -23.383  -36.750   3.338   1.819  -0.852  H12  GNW  24  
GNW  H13  H13  H   0  1  N  N  N  17.400  -24.824  -36.241   3.315   0.255  -1.702  H13  GNW  25  
GNW  H14  H14  H   0  1  N  N  N  21.005  -25.351  -38.263   0.609  -1.120   0.348  H14  GNW  26  
GNW  H15  H15  H   0  1  N  N  N  20.437  -23.686  -37.902   1.719  -1.464  -1.000  H15  GNW  27  
GNW  H16  H16  H   0  1  N  N  N  21.296  -25.800  -35.864   2.497  -2.581   1.061  H16  GNW  28  
GNW  H17  H17  H   0  1  N  N  N  22.227  -24.343  -36.349   2.519  -1.017   1.912  H17  GNW  29  
#   #
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
GNW  CL1  C10  SING  N  N   1  
GNW  C11  C10  DOUB  Y  N   2  
GNW  C11  C6   SING  Y  N   3  
GNW  C10  C9   SING  Y  N   4  
GNW  C5   C6   SING  N  N   5  
GNW  C5   N1   SING  N  N   6  
GNW  C6   C7   DOUB  Y  N   7  
GNW  C9   C8   DOUB  Y  N   8  
GNW  C7   C8   SING  Y  N   9  
GNW  C1   N1   SING  N  N  10  
GNW  C1   C2   SING  N  N  11  
GNW  N1   C3   SING  N  N  12  
GNW  C3   C4   SING  N  N  13  
GNW  C2   N2   SING  N  N  14  
GNW  N2   C4   SING  N  N  15  
GNW  C4   H1   SING  N  N  16  
GNW  C4   H2   SING  N  N  17  
GNW  C5   H3   SING  N  N  18  
GNW  C5   H4   SING  N  N  19  
GNW  C11  H5   SING  N  N  20  
GNW  C7   H6   SING  N  N  21  
GNW  C8   H7   SING  N  N  22  
GNW  C9   H8   SING  N  N  23  
GNW  N2   H10  SING  N  N  24  
GNW  C3   H12  SING  N  N  25  
GNW  C3   H13  SING  N  N  26  
GNW  C1   H14  SING  N  N  27  
GNW  C1   H15  SING  N  N  28  
GNW  C2   H16  SING  N  N  29  
GNW  C2   H17  SING  N  N  30  
#   #
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
GNW  InChI             InChI                 1.03   "InChI=1S/C11H15ClN2/c12-11-3-1-2-10(8-11)9-14-6-4-13-5-7-14/h1-3,8,13H,4-7,9H2"  
GNW  InChIKey          InChI                 1.03   JTEQMTYOCBFLNH-UHFFFAOYSA-N  
GNW  SMILES_CANONICAL  CACTVS                3.385  "Clc1cccc(CN2CCNCC2)c1"  
GNW  SMILES            CACTVS                3.385  "Clc1cccc(CN2CCNCC2)c1"  
GNW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(cc(c1)Cl)CN2CCNCC2"  
GNW  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(cc(c1)Cl)CN2CCNCC2"  
#
_pdbx_chem_comp_identifier.comp_id          GNW
_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       "1-[(3-chlorophenyl)methyl]piperazine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GNW  "Create component"  2018-09-29  EBI   
GNW  "Initial release"   2019-02-27  RCSB  
##
