data_NZJ
#

_chem_comp.id                                   NZJ
_chem_comp.name                                 "1-(3-methylbenzene-1-carbonyl)piperidine-4-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H18 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-29
_chem_comp.pdbx_modified_date                   2019-07-05
_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                       246.305
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NZJ
_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       5QS5
_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
NZJ  N1   N1   N  0  1  N  N  N  28.156   5.965  21.777  -0.393   1.062  -0.424  N1   NZJ   1  
NZJ  C4   C1   C  0  1  Y  N  N  31.394   4.639  18.648   3.313  -0.892  -1.606  C4   NZJ   2  
NZJ  C5   C2   C  0  1  Y  N  N  30.206   4.531  19.343   2.243  -0.038  -1.434  C5   NZJ   3  
NZJ  C6   C3   C  0  1  Y  N  N  30.117   5.011  20.641   1.976   0.497  -0.173  C6   NZJ   4  
NZJ  C7   C4   C  0  1  Y  N  N  31.249   5.597  21.223   2.796   0.165   0.907  C7   NZJ   5  
NZJ  C8   C5   C  0  1  N  N  N  28.833   4.868  21.409   0.831   1.413   0.018  C8   NZJ   6  
NZJ  C10  C6   C  0  1  N  N  N  27.653   8.334  21.435  -1.696  -1.000  -0.497  C10  NZJ   7  
NZJ  C13  C7   C  0  1  N  N  N  26.751   5.894  22.189  -1.556   1.923  -0.168  C13  NZJ   8  
NZJ  C1   C8   C  0  1  N  N  N  33.651   6.361  21.168   4.749  -1.049   1.886  C1   NZJ   9  
NZJ  C11  C9   C  0  1  N  N  N  26.592   8.390  22.535  -2.953  -0.139  -0.362  C11  NZJ  10  
NZJ  C12  C10  C  0  1  N  N  N  26.403   7.000  23.149  -2.650   1.087   0.503  C12  NZJ  11  
NZJ  C14  C11  C  0  1  N  N  N  25.281   8.945  22.000  -4.052  -0.951   0.273  C14  NZJ  12  
NZJ  C2   C12  C  0  1  Y  N  N  32.444   5.719  20.528   3.863  -0.689   0.722  C2   NZJ  13  
NZJ  C3   C13  C  0  1  Y  N  N  32.496   5.227  19.236   4.122  -1.217  -0.531  C3   NZJ  14  
NZJ  C9   C14  C  0  1  N  N  N  28.716   7.320  21.774  -0.589  -0.186  -1.174  C9   NZJ  15  
NZJ  N2   N2   N  0  1  N  N  N  25.016  10.208  22.317  -5.260  -0.396   0.493  N2   NZJ  16  
NZJ  O1   O1   O  0  1  N  N  N  28.431   3.735  21.659   0.994   2.482   0.572  O1   NZJ  17  
NZJ  O2   O2   O  0  1  N  N  N  24.519   8.261  21.304  -3.850  -2.105   0.586  O2   NZJ  18  
NZJ  H1   H1   H  0  1  N  N  N  31.462   4.261  17.638   3.517  -1.311  -2.580  H1   NZJ  19  
NZJ  H2   H2   H  0  1  N  N  N  29.347   4.073  18.876   1.613   0.215  -2.274  H2   NZJ  20  
NZJ  H3   H3   H  0  1  N  N  N  31.190   5.963  22.237   2.596   0.577   1.885  H3   NZJ  21  
NZJ  H4   H4   H  0  1  N  N  N  28.119   9.325  21.331  -1.367  -1.308   0.495  H4   NZJ  22  
NZJ  H5   H5   H  0  1  N  N  N  27.175   8.052  20.485  -1.918  -1.882  -1.098  H5   NZJ  23  
NZJ  H6   H6   H  0  1  N  N  N  26.112   5.980  21.298  -1.266   2.742   0.490  H6   NZJ  24  
NZJ  H7   H7   H  0  1  N  N  N  26.570   4.926  22.678  -1.928   2.323  -1.111  H7   NZJ  25  
NZJ  H8   H8   H  0  1  N  N  N  33.644   7.442  20.963   4.357  -1.938   2.380  H8   NZJ  26  
NZJ  H9   H9   H  0  1  N  N  N  33.622   6.194  22.255   5.759  -1.248   1.527  H9   NZJ  27  
NZJ  H10  H10  H  0  1  N  N  N  34.567   5.915  20.753   4.773  -0.220   2.594  H10  NZJ  28  
NZJ  H11  H11  H  0  1  N  N  N  26.954   9.065  23.324  -3.273   0.195  -1.349  H11  NZJ  29  
NZJ  H12  H12  H  0  1  N  N  N  25.351   6.888  23.451  -2.309   0.762   1.486  H12  NZJ  30  
NZJ  H13  H13  H  0  1  N  N  N  27.050   6.915  24.035  -3.553   1.688   0.611  H13  NZJ  31  
NZJ  H14  H14  H  0  1  N  N  N  33.417   5.304  18.677   4.958  -1.886  -0.670  H14  NZJ  32  
NZJ  H15  H15  H  0  1  N  N  N  29.521   7.377  21.026  -0.883   0.051  -2.197  H15  NZJ  33  
NZJ  H16  H16  H  0  1  N  N  N  29.125   7.544  22.770   0.336  -0.763  -1.182  H16  NZJ  34  
NZJ  H17  H17  H  0  1  N  N  N  24.175  10.639  21.991  -5.422   0.527   0.242  H17  NZJ  35  
NZJ  H18  H18  H  0  1  N  N  N  25.658  10.727  22.882  -5.968  -0.918   0.902  H18  NZJ  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
NZJ  C4   C3   DOUB  Y  N   1  
NZJ  C4   C5   SING  Y  N   2  
NZJ  C3   C2   SING  Y  N   3  
NZJ  C5   C6   DOUB  Y  N   4  
NZJ  C2   C1   SING  N  N   5  
NZJ  C2   C7   DOUB  Y  N   6  
NZJ  C6   C7   SING  Y  N   7  
NZJ  C6   C8   SING  N  N   8  
NZJ  O2   C14  DOUB  N  N   9  
NZJ  C8   O1   DOUB  N  N  10  
NZJ  C8   N1   SING  N  N  11  
NZJ  C10  C9   SING  N  N  12  
NZJ  C10  C11  SING  N  N  13  
NZJ  C9   N1   SING  N  N  14  
NZJ  N1   C13  SING  N  N  15  
NZJ  C14  N2   SING  N  N  16  
NZJ  C14  C11  SING  N  N  17  
NZJ  C13  C12  SING  N  N  18  
NZJ  C11  C12  SING  N  N  19  
NZJ  C4   H1   SING  N  N  20  
NZJ  C5   H2   SING  N  N  21  
NZJ  C7   H3   SING  N  N  22  
NZJ  C10  H4   SING  N  N  23  
NZJ  C10  H5   SING  N  N  24  
NZJ  C13  H6   SING  N  N  25  
NZJ  C13  H7   SING  N  N  26  
NZJ  C1   H8   SING  N  N  27  
NZJ  C1   H9   SING  N  N  28  
NZJ  C1   H10  SING  N  N  29  
NZJ  C11  H11  SING  N  N  30  
NZJ  C12  H12  SING  N  N  31  
NZJ  C12  H13  SING  N  N  32  
NZJ  C3   H14  SING  N  N  33  
NZJ  C9   H15  SING  N  N  34  
NZJ  C9   H16  SING  N  N  35  
NZJ  N2   H17  SING  N  N  36  
NZJ  N2   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
NZJ  SMILES            ACDLabs               12.01  "N1(CCC(CC1)C(N)=O)C(c2cccc(c2)C)=O"  
NZJ  InChI             InChI                 1.03   "InChI=1S/C14H18N2O2/c1-10-3-2-4-12(9-10)14(18)16-7-5-11(6-8-16)13(15)17/h2-4,9,11H,5-8H2,1H3,(H2,15,17)"  
NZJ  InChIKey          InChI                 1.03   VSYPROQBASLXDK-UHFFFAOYSA-N  
NZJ  SMILES_CANONICAL  CACTVS                3.385  "Cc1cccc(c1)C(=O)N2CCC(CC2)C(N)=O"  
NZJ  SMILES            CACTVS                3.385  "Cc1cccc(c1)C(=O)N2CCC(CC2)C(N)=O"  
NZJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1cccc(c1)C(=O)N2CCC(CC2)C(=O)N"  
NZJ  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1cccc(c1)C(=O)N2CCC(CC2)C(=O)N"  
#   #
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
NZJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-(3-methylbenzene-1-carbonyl)piperidine-4-carboxamide"  
NZJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "1-(3-methylphenyl)carbonylpiperidine-4-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NZJ  "Create component"  2019-05-29  RCSB  
NZJ  "Initial release"   2019-07-10  RCSB  
##
