data_NCJ
#

_chem_comp.id                                   NCJ
_chem_comp.name                                 "3,6-Bis{3-[(2R)-2-methylpiperidino)]propionamido}acridine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAD
_chem_comp.formula                              "C31 H41 N5 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N,N'-acridine-3,6-diylbis{3-[(2R)-2-methylpiperidin-1-yl]propanamide}"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-10-06
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       515.690
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NCJ
_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       3ERU
_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
NCJ  O39   O39   O  0  1  N  N  N  12.759  -2.903  -11.234   -5.890  -1.161   0.244  O39   NCJ   1  
NCJ  C9    C9    C  0  1  N  N  N  13.956  -3.107  -11.236   -5.881  -0.141  -0.411  C9    NCJ   2  
NCJ  C10   C10   C  0  1  N  N  N  14.842  -2.549  -12.343   -7.153   0.645  -0.598  C10   NCJ   3  
NCJ  C13   C13   C  0  1  N  N  N  14.016  -2.101  -13.554   -8.299  -0.056   0.134  C13   NCJ   4  
NCJ  N16   N16   N  0  1  N  N  N  14.812  -1.446  -14.606   -9.539   0.710  -0.049  N16   NCJ   5  
NCJ  C18   C18   C  0  1  N  N  R  15.445  -2.368  -15.572  -10.701  -0.046   0.437  C18   NCJ   6  
NCJ  C20   C20   C  0  1  N  N  N  16.068  -3.599  -14.944  -10.732  -1.420  -0.235  C20   NCJ   7  
NCJ  C27   C27   C  0  1  N  N  N  16.484  -1.658  -16.437  -11.984   0.716   0.100  C27   NCJ   8  
NCJ  C30   C30   C  0  1  N  N  N  15.743  -0.590  -17.212  -11.939   2.098   0.757  C30   NCJ   9  
NCJ  C33   C33   C  0  1  N  N  N  15.019   0.337  -16.235  -10.694   2.846   0.271  C33   NCJ  10  
NCJ  C36   C36   C  0  1  N  N  N  14.050  -0.439  -15.358   -9.448   2.022   0.604  C36   NCJ  11  
NCJ  N7    N7    N  0  1  N  N  N  14.552  -3.833  -10.292   -4.733   0.294  -0.966  N7    NCJ  12  
NCJ  C6    C6    C  0  1  Y  N  N  14.004  -4.394   -9.118   -3.535  -0.375  -0.706  C6    NCJ  13  
NCJ  C40   C40   C  0  1  Y  N  N  14.866  -5.127   -8.284   -3.542  -1.772  -0.593  C40   NCJ  14  
NCJ  C42   C42   C  0  1  Y  N  N  14.423  -5.649   -7.060   -2.405  -2.468  -0.342  C42   NCJ  15  
NCJ  C4    C4    C  0  1  Y  N  N  12.691  -4.166   -8.701   -2.380   0.350  -0.574  C4    NCJ  16  
NCJ  C3    C3    C  0  1  Y  N  N  12.242  -4.693   -7.491   -1.167  -0.317  -0.312  C3    NCJ  17  
NCJ  N1    N1    N  0  1  Y  N  N  10.950  -4.489   -7.109   -0.031   0.362  -0.179  N1    NCJ  18  
NCJ  C44   C44   C  0  1  Y  N  N  13.115  -5.425   -6.661   -1.184  -1.778  -0.189  C44   NCJ  19  
NCJ  C45   C45   C  0  1  Y  N  N  12.654  -5.953   -5.442    0.005  -2.463   0.071  C45   NCJ  20  
NCJ  C2    C2    C  0  1  Y  N  N  11.330  -5.713   -5.071    1.175  -1.713   0.210  C2    NCJ  21  
NCJ  C47   C47   C  0  1  Y  N  N  10.857  -6.217   -3.867    2.414  -2.333   0.474  C47   NCJ  22  
NCJ  C49   C49   C  0  1  Y  N  N   9.544  -5.946   -3.490    3.530  -1.574   0.604  C49   NCJ  23  
NCJ  C51   C51   C  0  1  Y  N  N   8.675  -5.245   -4.344    3.486  -0.179   0.481  C51   NCJ  24  
NCJ  C85   C85   C  0  1  Y  N  N   9.149  -4.719   -5.558    2.313   0.481   0.225  C85   NCJ  25  
NCJ  C87   C87   C  0  1  Y  N  N  10.479  -4.965   -5.924    1.121  -0.254   0.069  C87   NCJ  26  
NCJ  N52   N52   N  0  1  N  N  N   7.389  -4.990   -3.860    4.664   0.556   0.623  N52   NCJ  27  
NCJ  C54   C54   C  0  1  N  N  N   6.407  -4.369   -4.486    5.836   0.037   0.207  C54   NCJ  28  
NCJ  O84   O84   O  0  1  N  N  N   6.443  -4.064   -5.667    5.856  -1.027  -0.375  O84   NCJ  29  
NCJ  C55   C55   C  0  1  N  N  N   5.193  -4.144   -3.611    7.122   0.779   0.464  C55   NCJ  30  
NCJ  C58   C58   C  0  1  N  N  N   4.104  -3.383   -4.360    8.295  -0.021  -0.106  C58   NCJ  31  
NCJ  N61   N61   N  0  1  N  N  N   3.644  -2.235   -3.574    9.549   0.702   0.144  N61   NCJ  32  
NCJ  C63   C63   C  0  1  N  N  R   2.401  -1.751   -4.184   10.713  -0.153  -0.124  C63   NCJ  33  
NCJ  C77   C77   C  0  1  N  N  N   2.642  -1.552   -5.675   10.590  -1.449   0.679  C77   NCJ  34  
NCJ  C66   C66   C  0  1  N  N  N   2.053  -0.393   -3.579   11.992   0.581   0.284  C66   NCJ  35  
NCJ  C69   C69   C  0  1  N  N  N   1.922  -0.477   -2.060   12.100   1.887  -0.508  C69   NCJ  36  
NCJ  C72   C72   C  0  1  N  N  N   3.205  -1.045   -1.473   10.854   2.738  -0.248  C72   NCJ  37  
NCJ  C75   C75   C  0  1  N  N  N   3.533  -2.387   -2.119    9.608   1.941  -0.641  C75   NCJ  38  
NCJ  H10   H10   H  0  1  N  N  N  15.395  -1.682  -11.951   -7.024   1.649  -0.193  H10   NCJ  39  
NCJ  H10A  H10A  H  0  0  N  N  N  15.530  -3.343  -12.669   -7.387   0.710  -1.661  H10A  NCJ  40  
NCJ  H13   H13   H  0  1  N  N  N  13.540  -2.992  -13.991   -8.429  -1.060  -0.271  H13   NCJ  41  
NCJ  H13A  H13A  H  0  0  N  N  N  13.287  -1.361  -13.192   -8.065  -0.121   1.197  H13A  NCJ  42  
NCJ  H18   H18   H  0  1  N  N  N  14.613  -2.715  -16.202  -10.626  -0.171   1.517  H18   NCJ  43  
NCJ  H20   H20   H  0  1  N  N  N  16.219  -4.368  -15.716   -9.889  -2.015   0.115  H20   NCJ  44  
NCJ  H20A  H20A  H  0  0  N  N  N  17.037  -3.332  -14.498  -11.664  -1.927   0.018  H20A  NCJ  45  
NCJ  H20B  H20B  H  0  0  N  N  N  15.400  -3.990  -14.163  -10.667  -1.298  -1.316  H20B  NCJ  46  
NCJ  H27   H27   H  0  1  N  N  N  17.264  -1.205  -15.807  -12.066   0.830  -0.981  H27   NCJ  47  
NCJ  H27A  H27A  H  0  0  N  N  N  16.983  -2.365  -17.116  -12.845   0.162   0.474  H27A  NCJ  48  
NCJ  H30   H30   H  0  1  N  N  N  16.459  -0.007  -17.809  -12.832   2.661   0.484  H30   NCJ  49  
NCJ  H30A  H30A  H  0  0  N  N  N  15.009  -1.064  -17.881  -11.896   1.985   1.840  H30A  NCJ  50  
NCJ  H33   H33   H  0  1  N  N  N  15.764   0.830  -15.593  -10.756   2.993  -0.807  H33   NCJ  51  
NCJ  H33A  H33A  H  0  0  N  N  N  14.449   1.079  -16.814  -10.634   3.814   0.769  H33A  NCJ  52  
NCJ  H36   H36   H  0  1  N  N  N  13.293  -0.934  -15.985   -9.380   1.887   1.683  H36   NCJ  53  
NCJ  H36A  H36A  H  0  0  N  N  N  13.538   0.244  -14.664   -8.561   2.545   0.247  H36A  NCJ  54  
NCJ  HN7   HN7   H  0  1  N  N  N  15.527  -4.005  -10.435   -4.738   1.071  -1.547  HN7   NCJ  55  
NCJ  H40   H40   H  0  1  N  N  N  15.888  -5.291   -8.591   -4.473  -2.306  -0.709  H40   NCJ  56  
NCJ  H42   H42   H  0  1  N  N  N  15.094  -6.219   -6.435   -2.435  -3.544  -0.258  H42   NCJ  57  
NCJ  H4    H4    H  0  1  N  N  N  12.023  -3.581   -9.316   -2.399   1.425  -0.669  H4    NCJ  58  
NCJ  H45   H45   H  0  1  N  N  N  13.309  -6.531   -4.807    0.020  -3.539   0.162  H45   NCJ  59  
NCJ  H47   H47   H  0  1  N  N  N  11.498  -6.811   -3.232    2.472  -3.407   0.573  H47   NCJ  60  
NCJ  H49   H49   H  0  1  N  N  N   9.188  -6.280   -2.527    4.476  -2.056   0.806  H49   NCJ  61  
NCJ  H85   H85   H  0  1  N  N  N   8.501  -4.137   -6.196    2.303   1.557   0.136  H85   NCJ  62  
NCJ  HN52  HN52  H  0  0  N  N  N   7.191  -5.315   -2.935    4.639   1.440   1.022  HN52  NCJ  63  
NCJ  H55   H55   H  0  1  N  N  N   4.794  -5.120   -3.298    7.081   1.756  -0.018  H55   NCJ  64  
NCJ  H55A  H55A  H  0  0  N  N  N   5.498  -3.547   -2.739    7.259   0.909   1.537  H55A  NCJ  65  
NCJ  H58   H58   H  0  1  N  N  N   4.509  -3.024   -5.318    8.337  -0.998   0.376  H58   NCJ  66  
NCJ  H58A  H58A  H  0  0  N  N  N   3.253  -4.059   -4.534    8.159  -0.152  -1.180  H58A  NCJ  67  
NCJ  H63   H63   H  0  1  N  N  N   1.589  -2.472   -4.010   10.753  -0.387  -1.188  H63   NCJ  68  
NCJ  H77   H77   H  0  1  N  N  N   1.676  -1.504   -6.200    9.760  -2.040   0.291  H77   NCJ  69  
NCJ  H77A  H77A  H  0  0  N  N  N   3.193  -0.614   -5.835   11.515  -2.019   0.593  H77A  NCJ  70  
NCJ  H77B  H77B  H  0  0  N  N  N   3.230  -2.395   -6.067   10.407  -1.210   1.727  H77B  NCJ  71  
NCJ  H66   H66   H  0  1  N  N  N   2.851   0.322   -3.828   11.959   0.804   1.351  H66   NCJ  72  
NCJ  H66A  H66A  H  0  0  N  N  N   1.088  -0.065   -3.993   12.856  -0.047   0.070  H66A  NCJ  73  
NCJ  H69   H69   H  0  1  N  N  N   1.745   0.528   -1.651   12.988   2.434  -0.189  H69   NCJ  74  
NCJ  H69A  H69A  H  0  0  N  N  N   1.077  -1.132   -1.800   12.173   1.663  -1.572  H69A  NCJ  75  
NCJ  H72   H72   H  0  1  N  N  N   4.030  -0.342   -1.660   10.803   2.995   0.810  H72   NCJ  76  
NCJ  H72A  H72A  H  0  0  N  N  N   3.070  -1.191   -0.391   10.906   3.650  -0.842  H72A  NCJ  77  
NCJ  H75   H75   H  0  1  N  N  N   2.732  -3.105   -1.890    9.653   1.696  -1.703  H75   NCJ  78  
NCJ  H75A  H75A  H  0  0  N  N  N   4.491  -2.752   -1.722    8.718   2.539  -0.444  H75A  NCJ  79  
#   #
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
NCJ  C9   O39   DOUB  N  N   1  
NCJ  C10  C9    SING  N  N   2  
NCJ  C9   N7    SING  N  N   3  
NCJ  C13  C10   SING  N  N   4  
NCJ  C10  H10   SING  N  N   5  
NCJ  C10  H10A  SING  N  N   6  
NCJ  N16  C13   SING  N  N   7  
NCJ  C13  H13   SING  N  N   8  
NCJ  C13  H13A  SING  N  N   9  
NCJ  C18  N16   SING  N  N  10  
NCJ  C36  N16   SING  N  N  11  
NCJ  C27  C18   SING  N  N  12  
NCJ  C18  C20   SING  N  N  13  
NCJ  C18  H18   SING  N  N  14  
NCJ  C20  H20   SING  N  N  15  
NCJ  C20  H20A  SING  N  N  16  
NCJ  C20  H20B  SING  N  N  17  
NCJ  C30  C27   SING  N  N  18  
NCJ  C27  H27   SING  N  N  19  
NCJ  C27  H27A  SING  N  N  20  
NCJ  C30  C33   SING  N  N  21  
NCJ  C30  H30   SING  N  N  22  
NCJ  C30  H30A  SING  N  N  23  
NCJ  C33  C36   SING  N  N  24  
NCJ  C33  H33   SING  N  N  25  
NCJ  C33  H33A  SING  N  N  26  
NCJ  C36  H36   SING  N  N  27  
NCJ  C36  H36A  SING  N  N  28  
NCJ  N7   C6    SING  N  N  29  
NCJ  N7   HN7   SING  N  N  30  
NCJ  C6   C4    DOUB  Y  N  31  
NCJ  C6   C40   SING  Y  N  32  
NCJ  C40  C42   DOUB  Y  N  33  
NCJ  C40  H40   SING  N  N  34  
NCJ  C42  C44   SING  Y  N  35  
NCJ  C42  H42   SING  N  N  36  
NCJ  C4   C3    SING  Y  N  37  
NCJ  C4   H4    SING  N  N  38  
NCJ  C3   N1    DOUB  Y  N  39  
NCJ  C3   C44   SING  Y  N  40  
NCJ  N1   C87   SING  Y  N  41  
NCJ  C44  C45   DOUB  Y  N  42  
NCJ  C45  C2    SING  Y  N  43  
NCJ  C45  H45   SING  N  N  44  
NCJ  C87  C2    SING  Y  N  45  
NCJ  C2   C47   DOUB  Y  N  46  
NCJ  C47  C49   SING  Y  N  47  
NCJ  C47  H47   SING  N  N  48  
NCJ  C51  C49   DOUB  Y  N  49  
NCJ  C49  H49   SING  N  N  50  
NCJ  C85  C51   SING  Y  N  51  
NCJ  C51  N52   SING  N  N  52  
NCJ  C87  C85   DOUB  Y  N  53  
NCJ  C85  H85   SING  N  N  54  
NCJ  C54  N52   SING  N  N  55  
NCJ  N52  HN52  SING  N  N  56  
NCJ  O84  C54   DOUB  N  N  57  
NCJ  C54  C55   SING  N  N  58  
NCJ  C58  C55   SING  N  N  59  
NCJ  C55  H55   SING  N  N  60  
NCJ  C55  H55A  SING  N  N  61  
NCJ  C58  N61   SING  N  N  62  
NCJ  C58  H58   SING  N  N  63  
NCJ  C58  H58A  SING  N  N  64  
NCJ  C63  N61   SING  N  N  65  
NCJ  N61  C75   SING  N  N  66  
NCJ  C77  C63   SING  N  N  67  
NCJ  C63  C66   SING  N  N  68  
NCJ  C63  H63   SING  N  N  69  
NCJ  C77  H77   SING  N  N  70  
NCJ  C77  H77A  SING  N  N  71  
NCJ  C77  H77B  SING  N  N  72  
NCJ  C66  C69   SING  N  N  73  
NCJ  C66  H66   SING  N  N  74  
NCJ  C66  H66A  SING  N  N  75  
NCJ  C69  C72   SING  N  N  76  
NCJ  C69  H69   SING  N  N  77  
NCJ  C69  H69A  SING  N  N  78  
NCJ  C75  C72   SING  N  N  79  
NCJ  C72  H72   SING  N  N  80  
NCJ  C72  H72A  SING  N  N  81  
NCJ  C75  H75   SING  N  N  82  
NCJ  C75  H75A  SING  N  N  83  
#   #
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
NCJ  SMILES            ACDLabs               10.04  "O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4C(CCCC4)C)CCN5C(C)CCCC5"  
NCJ  SMILES_CANONICAL  CACTVS                3.341  "C[C@@H]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[C@H]5C)cc4nc3c2"  
NCJ  SMILES            CACTVS                3.341  "C[CH]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[CH]5C)cc4nc3c2"  
NCJ  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C[C@@H]1CCCC[N@]1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CC[N@@]5CCCC[C@H]5C"  
NCJ  SMILES            "OpenEye OEToolkits"  1.5.0  "CC1CCCCN1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCCCC5C"  
NCJ  InChI             InChI                 1.03   "InChI=1S/C31H41N5O2/c1-22-7-3-5-15-35(22)17-13-30(37)32-26-11-9-24-19-25-10-12-27(21-29(25)34-28(24)20-26)33-31(38)14-18-36-16-6-4-8-23(36)2/h9-12,19-23H,3-8,13-18H2,1-2H3,(H,32,37)(H,33,38)/t22-,23-/m1/s1"  
NCJ  InChIKey          InChI                 1.03   AFTOIBDEHJTNKF-DHIUTWEWSA-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
NCJ  "SYSTEMATIC NAME"  ACDLabs               10.04  "N,N'-acridine-3,6-diylbis{3-[(2R)-2-methylpiperidin-1-yl]propanamide}"  
NCJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "3-[(1S,2R)-2-methylpiperidin-1-yl]-N-[6-[3-[(1S,2R)-2-methylpiperidin-1-yl]propanoylamino]acridin-3-yl]propanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NCJ  "Create component"      2008-10-06  RCSB  
NCJ  "Modify aromatic_flag"  2011-06-04  RCSB  
NCJ  "Modify descriptor"     2011-06-04  RCSB  
NCJ  "Modify synonyms"       2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     NCJ
_pdbx_chem_comp_synonyms.name        "N,N'-acridine-3,6-diylbis{3-[(2R)-2-methylpiperidin-1-yl]propanamide}"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
