data_H04
#

_chem_comp.id                                   H04
_chem_comp.name                                 "1-(2-ethoxyphenyl)piperazine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 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                    2018-06-08
_chem_comp.pdbx_modified_date                   2019-03-22
_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                       206.284
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H04
_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       5QGT
_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
H04  N1   N1   N  0  1  N  N  N  35.371  -43.980  77.325   1.005  -0.064   0.011  N1   H04   1  
H04  C4   C1   C  0  1  Y  N  N  34.498  -46.186  74.533  -2.544   0.923  -0.010  C4   H04   2  
H04  C5   C2   C  0  1  Y  N  N  33.122  -46.069  74.519  -2.429   2.300  -0.015  C5   H04   3  
H04  C6   C3   C  0  1  Y  N  N  32.481  -45.255  75.427  -1.181   2.894  -0.011  C6   H04   4  
H04  C7   C4   C  0  1  Y  N  N  33.212  -44.554  76.381  -0.041   2.112  -0.002  C7   H04   5  
H04  C8   C5   C  0  1  Y  N  N  34.599  -44.667  76.420  -0.148   0.729   0.003  C8   H04   6  
H04  C10  C6   C  0  1  N  N  N  36.958  -44.072  79.266   2.995  -0.809  -1.205  C10  H04   7  
H04  C1   C7   C  0  1  N  N  N  38.705  -46.563  75.041  -2.765  -3.293   0.022  C1   H04   8  
H04  C2   C8   C  0  1  N  N  N  37.243  -46.551  74.720  -2.841  -1.765   0.010  C2   H04   9  
H04  O1   O1   O  0  1  N  N  N  36.600  -45.570  75.541  -1.518  -1.223   0.009  O1   H04  10  
H04  C3   C9   C  0  1  Y  N  N  35.240  -45.497  75.481  -1.407   0.132  -0.001  C3   H04  11  
H04  C9   C10  C  0  1  N  N  N  36.554  -44.624  77.919   1.788   0.132  -1.217  C9   H04  12  
H04  N2   N2   N  0  1  N  N  N  36.905  -42.594  79.320   3.812  -0.538  -0.014  N2   H04  13  
H04  C11  C11  C  0  1  N  N  N  35.556  -42.110  78.969   3.029  -0.734   1.214  C11  H04  14  
H04  C12  C12  C  0  1  N  N  N  35.157  -42.547  77.580   1.822   0.207   1.202  C12  H04  15  
H04  H1   H1   H  0  1  N  N  N  34.995  -46.813  73.807  -3.521   0.462  -0.008  H1   H04  16  
H04  H2   H2   H  0  1  N  N  N  32.544  -46.619  73.791  -3.318   2.915  -0.021  H2   H04  17  
H04  H3   H3   H  0  1  N  N  N  31.406  -45.161  75.398  -1.096   3.971  -0.016  H3   H04  18  
H04  H4   H4   H  0  1  N  N  N  32.703  -43.921  77.093   0.934   2.579   0.000  H4   H04  19  
H04  H5   H5   H  0  1  N  N  N  36.277  -44.476  80.030   2.650  -1.843  -1.181  H5   H04  20  
H04  H6   H6   H  0  1  N  N  N  37.987  -44.395  79.484   3.593  -0.646  -2.101  H6   H04  21  
H04  H7   H7   H  0  1  N  N  N  39.212  -47.313  74.416  -2.232  -3.638  -0.864  H7   H04  22  
H04  H8   H8   H  0  1  N  N  N  39.133  -45.570  74.840  -2.236  -3.624   0.916  H8   H04  23  
H04  H9   H9   H  0  1  N  N  N  38.845  -46.815  76.103  -3.773  -3.707   0.023  H9   H04  24  
H04  H10  H10  H  0  1  N  N  N  37.099  -46.298  73.659  -3.369  -1.435  -0.883  H10  H04  25  
H04  H11  H11  H  0  1  N  N  N  36.812  -47.543  74.922  -3.374  -1.421   0.896  H11  H04  26  
H04  H12  H12  H  0  1  N  N  N  36.338  -45.696  78.038   1.165  -0.087  -2.084  H12  H04  27  
H04  H13  H13  H  0  1  N  N  N  37.399  -44.495  77.227   2.132   1.164  -1.268  H13  H04  28  
H04  H14  H14  H  0  1  N  N  N  37.568  -42.217  78.673   4.204   0.391  -0.049  H14  H04  29  
H04  H16  H16  H  0  1  N  N  N  35.547  -41.011  79.015   2.685  -1.766   1.265  H16  H04  30  
H04  H17  H17  H  0  1  N  N  N  34.832  -42.513  79.693   3.652  -0.515   2.082  H17  H04  31  
H04  H18  H18  H  0  1  N  N  N  35.749  -41.973  76.852   2.167   1.241   1.179  H18  H04  32  
H04  H19  H19  H  0  1  N  N  N  34.089  -42.325  77.440   1.224   0.044   2.099  H19  H04  33  
#   #
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
H04  C5   C4   DOUB  Y  N   1  
H04  C5   C6   SING  Y  N   2  
H04  C4   C3   SING  Y  N   3  
H04  C2   C1   SING  N  N   4  
H04  C2   O1   SING  N  N   5  
H04  C6   C7   DOUB  Y  N   6  
H04  C3   O1   SING  N  N   7  
H04  C3   C8   DOUB  Y  N   8  
H04  C7   C8   SING  Y  N   9  
H04  C8   N1   SING  N  N  10  
H04  N1   C12  SING  N  N  11  
H04  N1   C9   SING  N  N  12  
H04  C12  C11  SING  N  N  13  
H04  C9   C10  SING  N  N  14  
H04  C11  N2   SING  N  N  15  
H04  C10  N2   SING  N  N  16  
H04  C4   H1   SING  N  N  17  
H04  C5   H2   SING  N  N  18  
H04  C6   H3   SING  N  N  19  
H04  C7   H4   SING  N  N  20  
H04  C10  H5   SING  N  N  21  
H04  C10  H6   SING  N  N  22  
H04  C1   H7   SING  N  N  23  
H04  C1   H8   SING  N  N  24  
H04  C1   H9   SING  N  N  25  
H04  C2   H10  SING  N  N  26  
H04  C2   H11  SING  N  N  27  
H04  C9   H12  SING  N  N  28  
H04  C9   H13  SING  N  N  29  
H04  N2   H14  SING  N  N  30  
H04  C11  H16  SING  N  N  31  
H04  C11  H17  SING  N  N  32  
H04  C12  H18  SING  N  N  33  
H04  C12  H19  SING  N  N  34  
#   #
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
H04  SMILES            ACDLabs               12.01  "N1(CCNCC1)c2ccccc2OCC"  
H04  InChI             InChI                 1.03   "InChI=1S/C12H18N2O/c1-2-15-12-6-4-3-5-11(12)14-9-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3"  
H04  InChIKey          InChI                 1.03   FBQIUSDQWOLCNY-UHFFFAOYSA-N  
H04  SMILES_CANONICAL  CACTVS                3.385  CCOc1ccccc1N2CCNCC2  
H04  SMILES            CACTVS                3.385  CCOc1ccccc1N2CCNCC2  
H04  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  CCOc1ccccc1N2CCNCC2  
H04  SMILES            "OpenEye OEToolkits"  2.0.6  CCOc1ccccc1N2CCNCC2  
#   #
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
H04  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-(2-ethoxyphenyl)piperazine"  
H04  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "1-(2-ethoxyphenyl)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
H04  "Create component"  2018-06-08  RCSB  
H04  "Initial release"   2019-03-27  RCSB  
##
