data_8CN
#

_chem_comp.id                                   8CN
_chem_comp.name                                 "(2R)-2-amino-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 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                    2021-09-14
_chem_comp.pdbx_modified_date                   2021-09-17
_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                       170.252
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8CN
_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       5SC4
_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
8CN  C10  C1   C  0  1  N  N  N   0.436  3.935   -6.340   2.490   0.536   0.519  C10  8CN   1  
8CN  C01  C2   C  0  1  N  N  N   1.169  4.650  -12.415  -2.095  -1.537   0.979  C01  8CN   2  
8CN  C02  C3   C  0  1  N  N  R   0.977  3.595  -11.304  -2.092  -0.616  -0.243  C02  8CN   3  
8CN  N03  N1   N  0  1  N  N  N   1.854  2.427  -11.516  -3.381   0.083  -0.333  N03  8CN   4  
8CN  C04  C4   C  0  1  N  N  N   1.407  4.290   -9.995  -0.982   0.394  -0.107  C04  8CN   5  
8CN  O05  O1   O  0  1  N  N  N   2.486  4.794  -10.021  -1.229   1.520   0.272  O05  8CN   6  
8CN  N06  N2   N  0  1  N  N  N   0.442  4.391   -8.855   0.285   0.047  -0.407  N06  8CN   7  
8CN  C07  C5   C  0  1  N  N  N  -0.875  3.673   -8.906   0.617  -1.338  -0.765  C07  8CN   8  
8CN  C08  C6   C  0  1  N  N  N  -0.736  2.452   -7.977   1.755  -1.824   0.140  C08  8CN   9  
8CN  C09  C7   C  0  1  N  N  N  -0.654  2.913   -6.560   2.931  -0.849   0.041  C09  8CN  10  
8CN  C11  C8   C  0  1  N  N  S   0.669  4.976   -7.469   1.361   1.048  -0.382  C11  8CN  11  
8CN  C12  C9   C  0  1  N  N  N  -0.268  6.203   -7.229   0.821   2.368   0.171  C12  8CN  12  
8CN  H1   H1   H  0  1  N  N  N   1.379  3.388   -6.194   2.133   0.470   1.547  H1   8CN  13  
8CN  H2   H2   H  0  1  N  N  N   0.189  4.490   -5.423   3.334   1.224   0.471  H2   8CN  14  
8CN  H3   H3   H  0  1  N  N  N   0.503  5.505  -12.228  -2.252  -0.945   1.880  H3   8CN  15  
8CN  H4   H4   H  0  1  N  N  N   2.214  4.993  -12.418  -2.898  -2.268   0.880  H4   8CN  16  
8CN  H5   H5   H  0  1  N  N  N   0.927  4.203  -13.391  -1.139  -2.055   1.046  H5   8CN  17  
8CN  H6   H6   H  0  1  N  N  N  -0.079  3.293  -11.245  -1.936  -1.208  -1.144  H6   8CN  18  
8CN  H7   H7   H  0  1  N  N  N   1.708  1.763  -10.783  -3.549   0.639   0.491  H7   8CN  19  
8CN  H8   H8   H  0  1  N  N  N   1.639  2.004  -12.397  -3.428   0.649  -1.167  H8   8CN  20  
8CN  H10  H10  H  0  1  N  N  N  -1.682  4.331   -8.552  -0.258  -1.972  -0.624  H10  8CN  21  
8CN  H11  H11  H  0  1  N  N  N  -1.092  3.347   -9.934   0.937  -1.380  -1.807  H11  8CN  22  
8CN  H12  H12  H  0  1  N  N  N  -1.611  1.796   -8.099   1.406  -1.868   1.172  H12  8CN  23  
8CN  H13  H13  H  0  1  N  N  N   0.178  1.896   -8.235   2.076  -2.815  -0.178  H13  8CN  24  
8CN  H14  H14  H  0  1  N  N  N  -1.618  3.362   -6.280   3.265  -0.787  -0.994  H14  8CN  25  
8CN  H15  H15  H  0  1  N  N  N  -0.454  2.042   -5.918   3.751  -1.204   0.666  H15  8CN  26  
8CN  H16  H16  H  0  1  N  N  N   1.710  5.325   -7.403   1.741   1.201  -1.392  H16  8CN  27  
8CN  H17  H17  H  0  1  N  N  N  -0.089  6.611   -6.223   0.378   2.197   1.152  H17  8CN  28  
8CN  H18  H18  H  0  1  N  N  N  -0.058  6.977   -7.981   1.638   3.085   0.262  H18  8CN  29  
8CN  H19  H19  H  0  1  N  N  N  -1.318  5.885   -7.314   0.064   2.763  -0.506  H19  8CN  30  
#   #
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
8CN  C01  C02  SING  N  N   1  
8CN  N03  C02  SING  N  N   2  
8CN  C02  C04  SING  N  N   3  
8CN  O05  C04  DOUB  N  N   4  
8CN  C04  N06  SING  N  N   5  
8CN  C07  N06  SING  N  N   6  
8CN  C07  C08  SING  N  N   7  
8CN  N06  C11  SING  N  N   8  
8CN  C08  C09  SING  N  N   9  
8CN  C11  C12  SING  N  N  10  
8CN  C11  C10  SING  N  N  11  
8CN  C09  C10  SING  N  N  12  
8CN  C10  H1   SING  N  N  13  
8CN  C10  H2   SING  N  N  14  
8CN  C01  H3   SING  N  N  15  
8CN  C01  H4   SING  N  N  16  
8CN  C01  H5   SING  N  N  17  
8CN  C02  H6   SING  N  N  18  
8CN  N03  H7   SING  N  N  19  
8CN  N03  H8   SING  N  N  20  
8CN  C07  H10  SING  N  N  21  
8CN  C07  H11  SING  N  N  22  
8CN  C08  H12  SING  N  N  23  
8CN  C08  H13  SING  N  N  24  
8CN  C09  H14  SING  N  N  25  
8CN  C09  H15  SING  N  N  26  
8CN  C11  H16  SING  N  N  27  
8CN  C12  H17  SING  N  N  28  
8CN  C12  H18  SING  N  N  29  
8CN  C12  H19  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
8CN  SMILES            ACDLabs               12.01  "CC1CCCCN1C(=O)C(C)N"  
8CN  InChI             InChI                 1.03   "InChI=1S/C9H18N2O/c1-7-5-3-4-6-11(7)9(12)8(2)10/h7-8H,3-6,10H2,1-2H3/t7-,8+/m0/s1"  
8CN  InChIKey          InChI                 1.03   FZZIMRQDJKXDFD-JGVFFNPUSA-N  
8CN  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](N)C(=O)N1CCCC[C@@H]1C"  
8CN  SMILES            CACTVS                3.385  "C[CH](N)C(=O)N1CCCC[CH]1C"  
8CN  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H]1CCCCN1C(=O)[C@@H](C)N"  
8CN  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CCCCN1C(=O)C(C)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
8CN  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R)-2-amino-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one"  
8CN  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{R})-2-azanyl-1-[(2~{S})-2-methylpiperidin-1-yl]propan-1-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
8CN  "Create component"  2021-09-14  RCSB  
8CN  "Initial release"   2021-09-22  RCSB  
##
