data_UA8
#

_chem_comp.id                                   UA8
_chem_comp.name                                 "~{N}-cycloheptyl-4-methyl-piperidine-1-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H26 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-09
_chem_comp.pdbx_modified_date                   2022-02-18
_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                       238.369
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UA8
_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       7NGN
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
UA8  C4   C1   C  0  1  N  N  N  -10.557  -26.803   2.183  -2.684   0.995  -1.146  C4   UA8   1  
UA8  C14  C2   C  0  1  N  N  N  -10.059  -28.209   4.661  -3.331  -1.172   0.740  C14  UA8   2  
UA8  C5   C3   C  0  1  N  N  N  -12.778  -27.943   2.045  -0.407   0.356  -0.515  C5   UA8   3  
UA8  C6   C4   C  0  1  N  N  N  -15.039  -28.530   1.973   1.922  -0.243  -0.120  C6   UA8   4  
UA8  C11  C5   C  0  1  N  N  N  -16.551  -30.381   2.813   4.116  -1.255  -0.731  C11  UA8   5  
UA8  C7   C6   C  0  1  N  N  N  -14.919  -29.484   0.789   2.273   0.381   1.203  C7   UA8   6  
UA8  C8   C7   C  0  1  N  N  N  -16.183  -29.572   0.007   3.372   1.453   1.076  C8   UA8   7  
UA8  C9   C8   C  0  1  N  N  N  -17.019  -30.734   0.363   4.505   1.036   0.118  C9   UA8   8  
UA8  C10  C9   C  0  1  N  N  N  -17.580  -30.626   1.728   4.902  -0.405   0.289  C10  UA8   9  
UA8  C12  C10  C  0  1  N  N  N  -16.114  -28.964   2.962   2.756  -1.530  -0.292  C12  UA8  10  
UA8  C13  C11  C  0  1  N  N  N  -11.485  -27.990   4.187  -2.176  -1.317  -0.255  C13  UA8  11  
UA8  N1   N1   N  0  1  N  N  N  -11.641  -27.625   2.751  -1.707   0.023  -0.634  N1   UA8  12  
UA8  N2   N2   N  0  1  N  N  N  -13.760  -28.378   2.657   0.495  -0.575  -0.145  N2   UA8  13  
UA8  C3   C12  C  0  1  N  N  N   -9.187  -27.206   2.669  -3.834   1.113  -0.140  C3   UA8  14  
UA8  C1   C13  C  0  1  N  N  N   -7.725  -27.127   4.725  -5.585  -0.158   1.109  C1   UA8  15  
UA8  C2   C14  C  0  1  N  N  N   -9.139  -27.109   4.174  -4.414  -0.277   0.132  C2   UA8  16  
UA8  O1   O1   O  0  1  N  N  N  -12.938  -27.783   0.796  -0.047   1.495  -0.740  O1   UA8  17  
UA8  H1   H1   H  0  1  N  N  N  -10.732  -25.753   2.462  -2.204   1.966  -1.268  H1   UA8  18  
UA8  H2   H2   H  0  1  N  N  N  -10.582  -26.901   1.088  -3.072   0.653  -2.105  H2   UA8  19  
UA8  H3   H3   H  0  1  N  N  N   -9.698  -29.174   4.276  -3.751  -2.155   0.955  H3   UA8  20  
UA8  H4   H4   H  0  1  N  N  N  -10.046  -28.225   5.761  -2.963  -0.724   1.662  H4   UA8  21  
UA8  H5   H5   H  0  1  N  N  N  -15.335  -27.548   1.575   2.150   0.451  -0.928  H5   UA8  22  
UA8  H6   H6   H  0  1  N  N  N  -16.982  -30.707   3.771   4.079  -0.721  -1.681  H6   UA8  23  
UA8  H7   H7   H  0  1  N  N  N  -15.663  -30.989   2.584   4.638  -2.200  -0.877  H7   UA8  24  
UA8  H8   H8   H  0  1  N  N  N  -14.665  -30.486   1.166   1.379   0.841   1.624  H8   UA8  25  
UA8  H9   H9   H  0  1  N  N  N  -14.117  -29.127   0.126   2.620  -0.399   1.880  H9   UA8  26  
UA8  H10  H10  H  0  1  N  N  N  -15.927  -29.642  -1.061   2.923   2.375   0.708  H10  UA8  27  
UA8  H11  H11  H  0  1  N  N  N  -16.766  -28.657   0.185   3.797   1.640   2.062  H11  UA8  28  
UA8  H12  H12  H  0  1  N  N  N  -17.849  -30.806  -0.356   4.174   1.191  -0.909  H12  UA8  29  
UA8  H13  H13  H  0  1  N  N  N  -16.403  -31.644   0.305   5.374   1.666   0.305  H13  UA8  30  
UA8  H14  H14  H  0  1  N  N  N  -18.297  -29.792   1.740   4.664  -0.734   1.300  H14  UA8  31  
UA8  H15  H15  H  0  1  N  N  N  -18.106  -31.564   1.959   5.972  -0.514   0.108  H15  UA8  32  
UA8  H16  H16  H  0  1  N  N  N  -15.719  -28.831   3.980   2.793  -2.056   0.662  H16  UA8  33  
UA8  H17  H17  H  0  1  N  N  N  -16.992  -28.317   2.822   2.270  -2.170  -1.028  H17  UA8  34  
UA8  H18  H18  H  0  1  N  N  N  -11.921  -27.180   4.791  -1.360  -1.871   0.209  H18  UA8  35  
UA8  H19  H19  H  0  1  N  N  N  -12.046  -28.920   4.362  -2.521  -1.849  -1.142  H19  UA8  36  
UA8  H20  H20  H  0  1  N  N  N  -13.677  -28.626   3.622   0.200  -1.465   0.105  H20  UA8  37  
UA8  H21  H21  H  0  1  N  N  N   -8.979  -28.241   2.361  -3.461   1.541   0.790  H21  UA8  38  
UA8  H22  H22  H  0  1  N  N  N   -8.432  -26.535   2.234  -4.611   1.758  -0.552  H22  UA8  39  
UA8  H23  H23  H  0  1  N  N  N   -7.757  -27.054   5.822  -6.356   0.479   0.676  H23  UA8  40  
UA8  H24  H24  H  0  1  N  N  N   -7.230  -28.066   4.435  -5.998  -1.148   1.304  H24  UA8  41  
UA8  H25  H25  H  0  1  N  N  N   -7.162  -26.275   4.317  -5.235   0.280   2.044  H25  UA8  42  
UA8  H26  H26  H  0  1  N  N  N   -9.592  -26.148   4.459  -4.764  -0.714  -0.803  H26  UA8  43  
#   #
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
UA8  C8   C9   SING  N  N   1  
UA8  C8   C7   SING  N  N   2  
UA8  C9   C10  SING  N  N   3  
UA8  C7   C6   SING  N  N   4  
UA8  O1   C5   DOUB  N  N   5  
UA8  C10  C11  SING  N  N   6  
UA8  C6   N2   SING  N  N   7  
UA8  C6   C12  SING  N  N   8  
UA8  C5   N2   SING  N  N   9  
UA8  C5   N1   SING  N  N  10  
UA8  C4   C3   SING  N  N  11  
UA8  C4   N1   SING  N  N  12  
UA8  C3   C2   SING  N  N  13  
UA8  N1   C13  SING  N  N  14  
UA8  C11  C12  SING  N  N  15  
UA8  C2   C14  SING  N  N  16  
UA8  C2   C1   SING  N  N  17  
UA8  C13  C14  SING  N  N  18  
UA8  C4   H1   SING  N  N  19  
UA8  C4   H2   SING  N  N  20  
UA8  C14  H3   SING  N  N  21  
UA8  C14  H4   SING  N  N  22  
UA8  C6   H5   SING  N  N  23  
UA8  C11  H6   SING  N  N  24  
UA8  C11  H7   SING  N  N  25  
UA8  C7   H8   SING  N  N  26  
UA8  C7   H9   SING  N  N  27  
UA8  C8   H10  SING  N  N  28  
UA8  C8   H11  SING  N  N  29  
UA8  C9   H12  SING  N  N  30  
UA8  C9   H13  SING  N  N  31  
UA8  C10  H14  SING  N  N  32  
UA8  C10  H15  SING  N  N  33  
UA8  C12  H16  SING  N  N  34  
UA8  C12  H17  SING  N  N  35  
UA8  C13  H18  SING  N  N  36  
UA8  C13  H19  SING  N  N  37  
UA8  N2   H20  SING  N  N  38  
UA8  C3   H21  SING  N  N  39  
UA8  C3   H22  SING  N  N  40  
UA8  C1   H23  SING  N  N  41  
UA8  C1   H24  SING  N  N  42  
UA8  C1   H25  SING  N  N  43  
UA8  C2   H26  SING  N  N  44  
#   #
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
UA8  InChI             InChI                 1.03   "InChI=1S/C14H26N2O/c1-12-8-10-16(11-9-12)14(17)15-13-6-4-2-3-5-7-13/h12-13H,2-11H2,1H3,(H,15,17)"  
UA8  InChIKey          InChI                 1.03   RBBIAFZDUSBCMN-UHFFFAOYSA-N  
UA8  SMILES_CANONICAL  CACTVS                3.385  "CC1CCN(CC1)C(=O)NC2CCCCCC2"  
UA8  SMILES            CACTVS                3.385  "CC1CCN(CC1)C(=O)NC2CCCCCC2"  
UA8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1CCN(CC1)C(=O)NC2CCCCCC2"  
UA8  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CCN(CC1)C(=O)NC2CCCCCC2"  
#
_pdbx_chem_comp_identifier.comp_id          UA8
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "~{N}-cycloheptyl-4-methyl-piperidine-1-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
UA8  "Create component"  2021-02-09  PDBE  
UA8  "Initial release"   2022-02-23  RCSB  
##
