data_T2J
#

_chem_comp.id                                   T2J
_chem_comp.name                                 "1 1-(4-(2-nitrophenyl)piperazin-1-yl)ethan-1-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H15 N3 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-16
_chem_comp.pdbx_modified_date                   2020-03-26
_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                       249.266
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T2J
_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       5REM
_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
T2J  N1   N1   N   0  1  N  N  N   7.315  -4.338  23.770  -0.064  -0.009  -0.007  N1   T2J   1  
T2J  C4   C1   C   0  1  Y  N  N   9.228  -4.906  25.154  -1.437   1.974   0.060  C4   T2J   2  
T2J  C5   C2   C   0  1  Y  N  N   7.854  -4.751  24.987  -1.325   0.591   0.011  C5   T2J   3  
T2J  C6   C3   C   0  1  N  N  N   7.740  -3.124  23.062   0.663   0.255   1.242  C6   T2J   4  
T2J  C7   C4   C   0  1  N  N  N   8.176  -3.444  21.648   1.958  -0.563   1.259  C7   T2J   5  
T2J  C8   C5   C   0  1  N  N  N   6.766  -5.437  21.662   2.008  -0.384  -1.259  C8   T2J   6  
T2J  C10  C6   C   0  1  N  N  N   6.597  -3.933  19.748   4.009   0.083   0.080  C10  T2J   7  
T2J  N    N2   N   1  1  N  N  N   5.554  -4.885  26.030  -2.355  -1.670  -0.073  N    T2J   8  
T2J  C    C7   C   0  1  Y  N  N   7.011  -5.018  26.091  -2.470  -0.195  -0.021  C    T2J   9  
T2J  O    O1   O  -1  1  N  N  N   4.912  -5.758  25.467  -3.356  -2.361  -0.004  O    T2J  10  
T2J  C1   C8   C   0  1  Y  N  N   7.545  -5.425  27.308  -3.715   0.401  -0.004  C1   T2J  11  
T2J  C11  C9   C   0  1  N  N  N   7.209  -2.829  18.940   4.728   0.491  -1.180  C11  T2J  12  
T2J  C2   C10  C   0  1  Y  N  N   8.911  -5.571  27.440  -3.823   1.779   0.045  C2   T2J  13  
T2J  C3   C11  C   0  1  Y  N  N   9.749  -5.315  26.371  -2.686   2.564   0.077  C3   T2J  14  
T2J  C9   C12  C   0  1  N  N  N   6.279  -5.082  23.046   0.711   0.428  -1.177  C9   T2J  15  
T2J  N2   N3   N   0  1  N  N  N   7.152  -4.224  20.944   2.710  -0.274   0.029  N2   T2J  16  
T2J  O1   O2   O   0  1  N  N  N   5.037  -3.928  26.583  -1.261  -2.192  -0.184  O1   T2J  17  
T2J  O2   O3   O   0  1  N  N  N   5.666  -4.572  19.283   4.598   0.076   1.139  O2   T2J  18  
T2J  H3   H1   H   0  1  N  N  N   9.893  -4.706  24.327  -0.549   2.588   0.089  H3   T2J  19  
T2J  H5   H2   H   0  1  N  N  N   6.900  -2.415  23.027   0.903   1.317   1.305  H5   T2J  20  
T2J  H4   H3   H   0  1  N  N  N   8.582  -2.668  23.603   0.042  -0.028   2.091  H4   T2J  21  
T2J  H7   H4   H   0  1  N  N  N   8.349  -2.504  21.104   2.556  -0.286   2.127  H7   T2J  22  
T2J  H6   H5   H   0  1  N  N  N   9.110  -4.025  21.683   1.719  -1.626   1.304  H6   T2J  23  
T2J  H9   H6   H   0  1  N  N  N   5.961  -5.946  21.112   1.773  -1.430  -1.459  H9   T2J  24  
T2J  H8   H7   H   0  1  N  N  N   7.636  -6.106  21.742   2.636   0.010  -2.057  H8   T2J  25  
T2J  H    H9   H   0  1  N  N  N   6.894  -5.626  28.146  -4.606  -0.209  -0.029  H    T2J  26  
T2J  H15  H10  H   0  1  N  N  N   6.690  -2.750  17.973   4.019   0.530  -2.007  H15  T2J  27  
T2J  H13  H11  H   0  1  N  N  N   7.113  -1.879  19.486   5.177   1.474  -1.040  H13  T2J  28  
T2J  H12  H12  H   0  1  N  N  N   8.273  -3.047  18.768   5.508  -0.236  -1.405  H12  T2J  29  
T2J  H1   H13  H   0  1  N  N  N   9.328  -5.887  28.385  -4.799   2.243   0.058  H1   T2J  30  
T2J  H2   H14  H   0  1  N  N  N  10.816  -5.434  26.485  -2.774   3.640   0.120  H2   T2J  31  
T2J  H11  H15  H   0  1  N  N  N   5.375  -4.461  22.965   0.124   0.268  -2.081  H11  T2J  32  
T2J  H10  H16  H   0  1  N  N  N   6.042  -6.005  23.596   0.950   1.487  -1.080  H10  T2J  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
T2J  N    O    SING  N  N   1  
T2J  N    O1   DOUB  N  N   2  
T2J  C    N    SING  N  N   3  
T2J  C    C1   DOUB  Y  N   4  
T2J  C2   C1   SING  Y  N   5  
T2J  C3   C2   DOUB  Y  N   6  
T2J  C4   C3   SING  Y  N   7  
T2J  C5   C4   DOUB  Y  N   8  
T2J  C5   C    SING  Y  N   9  
T2J  N1   C5   SING  N  N  10  
T2J  C6   N1   SING  N  N  11  
T2J  C7   C6   SING  N  N  12  
T2J  N2   C7   SING  N  N  13  
T2J  N2   C8   SING  N  N  14  
T2J  C8   C9   SING  N  N  15  
T2J  C9   N1   SING  N  N  16  
T2J  C10  N2   SING  N  N  17  
T2J  C10  O2   DOUB  N  N  18  
T2J  C11  C10  SING  N  N  19  
T2J  C4   H3   SING  N  N  20  
T2J  C6   H5   SING  N  N  21  
T2J  C6   H4   SING  N  N  22  
T2J  C7   H7   SING  N  N  23  
T2J  C7   H6   SING  N  N  24  
T2J  C8   H9   SING  N  N  25  
T2J  C8   H8   SING  N  N  26  
T2J  C1   H    SING  N  N  27  
T2J  C11  H15  SING  N  N  28  
T2J  C11  H13  SING  N  N  29  
T2J  C11  H12  SING  N  N  30  
T2J  C2   H1   SING  N  N  31  
T2J  C3   H2   SING  N  N  32  
T2J  C9   H11  SING  N  N  33  
T2J  C9   H10  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
T2J  SMILES            ACDLabs               12.01  "N2(c1ccccc1[N+]([O-])=O)CCN(CC2)C(=O)C"  
T2J  InChI             InChI                 1.03   "InChI=1S/C12H15N3O3/c1-10(16)13-6-8-14(9-7-13)11-4-2-3-5-12(11)15(17)18/h2-5H,6-9H2,1H3"  
T2J  InChIKey          InChI                 1.03   LEDSXFUCNNKEDB-UHFFFAOYSA-N  
T2J  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)N1CCN(CC1)c2ccccc2[N+]([O-])=O"  
T2J  SMILES            CACTVS                3.385  "CC(=O)N1CCN(CC1)c2ccccc2[N+]([O-])=O"  
T2J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)N1CCN(CC1)c2ccccc2[N+](=O)[O-]"  
T2J  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)N1CCN(CC1)c2ccccc2[N+](=O)[O-]"  
#   #
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
T2J  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-[4-(2-nitrophenyl)piperazin-1-yl]ethan-1-one"  
T2J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-[4-(2-nitrophenyl)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
T2J  "Create component"  2020-03-16  RCSB  
T2J  "Initial release"   2020-03-25  RCSB  
T2J  "Modify formula"    2020-03-26  RCSB  
##
