data_NCE
#

_chem_comp.id                                   NCE
_chem_comp.name                                 "3,6-Bis[(3-morpholinopropionamido)] acridine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAD
_chem_comp.formula                              "C27 H33 N5 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N,N'-acridine-3,6-diylbis(3-morpholin-4-ylpropanamide)"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-09-26
_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                       491.582
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NCE
_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       3EM2
_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
NCE  C75   C75   C  0  1  N  N  N  24.546  18.923   2.412  -10.743  -0.326  -0.441  C75   NCE   1  
NCE  C72   C72   C  0  1  N  N  N  24.967  20.297   1.863  -12.063   0.305   0.009  C72   NCE   2  
NCE  O32   O32   O  0  1  N  N  N  25.964  20.824   2.789  -12.085   1.681  -0.381  O32   NCE   3  
NCE  C66   C66   C  0  1  N  N  N  25.488  21.067   4.142  -11.007   2.450   0.160  C66   NCE   4  
NCE  C63   C63   C  0  1  N  N  N  25.058  19.699   4.694   -9.676   1.840  -0.288  C63   NCE   5  
NCE  N61   N61   N  0  1  N  N  N  24.069  19.076   3.796   -9.622   0.432   0.133  N61   NCE   6  
NCE  C58   C58   C  0  1  N  N  N  23.596  17.855   4.464   -8.335  -0.176  -0.229  C58   NCE   7  
NCE  C55   C55   C  0  1  N  N  N  22.542  17.039   3.722   -7.215   0.481   0.580  C55   NCE   8  
NCE  C54   C54   C  0  1  N  N  N  21.285  16.885   4.580   -5.894  -0.143   0.209  C54   NCE   9  
NCE  O84   O84   O  0  1  N  N  N  21.265  17.260   5.755   -5.853  -1.027  -0.621  O84   NCE  10  
NCE  N52   N52   N  0  1  N  N  N  20.277  16.280   3.949   -4.759   0.281   0.799  N52   NCE  11  
NCE  C51   C51   C  0  1  Y  N  N  19.013  16.015   4.295   -3.551  -0.367   0.535  C51   NCE  12  
NCE  C85   C85   C  0  1  Y  N  N  18.504  16.521   5.493   -2.392   0.363   0.510  C85   NCE  13  
NCE  C49   C49   C  0  1  Y  N  N  18.178  15.299   3.413   -3.552  -1.749   0.306  C49   NCE  14  
NCE  C47   C47   C  0  1  Y  N  N  16.839  15.027   3.708   -2.405  -2.425   0.046  C47   NCE  15  
NCE  C2    C2    C  0  1  Y  N  N  16.343  15.528   4.907   -1.179  -1.729   0.002  C2    NCE  16  
NCE  C45   C45   C  0  1  Y  N  N  15.016  15.321   5.272    0.021  -2.393  -0.264  C45   NCE  17  
NCE  C87   C87   C  0  1  Y  N  N  17.168  16.262   5.786   -1.169  -0.283   0.245  C87   NCE  18  
NCE  N1    N1    N  0  1  Y  N  N  16.713  16.747   6.956   -0.030   0.403   0.215  N1    NCE  19  
NCE  C3    C3    C  0  1  Y  N  N  15.425  16.554   7.315    1.132  -0.194  -0.036  C3    NCE  20  
NCE  C4    C4    C  0  1  Y  N  N  14.999  17.094   8.538    2.330   0.546  -0.064  C4    NCE  21  
NCE  C44   C44   C  0  1  Y  N  N  14.545  15.836   6.488    1.194  -1.637  -0.292  C44   NCE  22  
NCE  C42   C42   C  0  1  Y  N  N  13.221  15.648   6.895    2.444  -2.235  -0.554  C42   NCE  23  
NCE  C40   C40   C  0  1  Y  N  N  12.837  16.194   8.121    3.564  -1.471  -0.574  C40   NCE  24  
NCE  C6    C6    C  0  1  Y  N  N  13.688  16.917   8.969    3.514  -0.093  -0.325  C6    NCE  25  
NCE  N7    N7    N  0  1  N  N  N  13.209  17.433  10.119    4.697   0.648  -0.352  N7    NCE  26  
NCE  C9    C9    C  0  1  N  N  N  13.744  18.157  11.105    5.850   0.092   0.069  C9    NCE  27  
NCE  O39   O39   O  0  1  N  N  N  14.933  18.460  11.139    5.845  -1.018   0.556  O39   NCE  28  
NCE  C10   C10   C  0  1  N  N  N  12.879  18.610  12.272    7.146   0.850  -0.067  C10   NCE  29  
NCE  C13   C13   C  0  1  N  N  N  13.622  19.381  13.352    8.294  -0.000   0.482  C13   NCE  30  
NCE  N16   N16   N  0  1  N  N  N  12.706  19.778  14.437    9.557   0.738   0.350  N16   NCE  31  
NCE  C36   C36   C  0  1  N  N  N  12.075  18.716  15.255   10.641   0.062   1.076  C36   NCE  32  
NCE  C33   C33   C  0  1  N  N  N  11.036  19.365  16.191   11.921   0.894   0.962  C33   NCE  33  
NCE  O12   O12   O  0  1  N  N  N  11.659  20.354  17.013   12.234   1.090  -0.419  O12   NCE  34  
NCE  C27   C27   C  0  1  N  N  N  12.436  21.350  16.338   11.200   1.748  -1.157  C27   NCE  35  
NCE  C18   C18   C  0  1  N  N  N  13.396  20.769  15.286    9.913   0.924  -1.064  C18   NCE  36  
NCE  H75   H75   H  0  1  N  N  N  23.739  18.510   1.789  -10.698  -1.359  -0.096  H75   NCE  37  
NCE  H75A  H75A  H  0  0  N  N  N  25.408  18.240   2.393  -10.680  -0.302  -1.529  H75A  NCE  38  
NCE  H72   H72   H  0  1  N  N  N  25.394  20.194   0.855  -12.896  -0.219  -0.460  H72   NCE  39  
NCE  H72A  H72A  H  0  0  N  N  N  24.104  20.974   1.782  -12.151   0.233   1.093  H72A  NCE  40  
NCE  H66   H66   H  0  1  N  N  N  26.287  21.501   4.761  -11.076   3.477  -0.199  H66   NCE  41  
NCE  H66A  H66A  H  0  0  N  N  N  24.653  21.783   4.150  -11.064   2.440   1.249  H66A  NCE  42  
NCE  H63   H63   H  0  1  N  N  N  25.940  19.046   4.771   -9.596   1.898  -1.373  H63   NCE  43  
NCE  H63A  H63A  H  0  0  N  N  N  24.605  19.838   5.687   -8.852   2.388   0.169  H63A  NCE  44  
NCE  H58   H58   H  0  1  N  N  N  24.470  17.203   4.608   -8.363  -1.243  -0.009  H58   NCE  45  
NCE  H58A  H58A  H  0  0  N  N  N  23.109  18.194   5.390   -8.150  -0.029  -1.293  H58A  NCE  46  
NCE  H55   H55   H  0  1  N  N  N  22.279  17.554   2.786   -7.187   1.549   0.360  H55   NCE  47  
NCE  H55A  H55A  H  0  0  N  N  N  22.951  16.041   3.505   -7.400   0.334   1.644  H55A  NCE  48  
NCE  HN52  HN52  H  0  0  N  N  N  20.515  15.960   3.032   -4.781   1.037   1.406  HN52  NCE  49  
NCE  H85   H85   H  0  1  N  N  N  19.124  17.092   6.168   -2.416   1.427   0.693  H85   NCE  50  
NCE  H49   H49   H  0  1  N  N  N  18.587  14.949   2.477   -4.487  -2.289   0.338  H49   NCE  51  
NCE  H47   H47   H  0  1  N  N  N  16.218  14.454   3.036   -2.430  -3.491  -0.126  H47   NCE  52  
NCE  H45   H45   H  0  1  N  N  N  14.354  14.767   4.623    0.040  -3.458  -0.442  H45   NCE  53  
NCE  H4    H4    H  0  1  N  N  N  15.694  17.651   9.149    2.316   1.611   0.118  H4    NCE  54  
NCE  H42   H42   H  0  1  N  N  N  12.520  15.100   6.283    2.509  -3.298  -0.737  H42   NCE  55  
NCE  H40   H40   H  0  1  N  N  N  11.815  16.050   8.438    4.518  -1.936  -0.775  H40   NCE  56  
NCE  HN7   HN7   H  0  1  N  N  N  12.241  17.229  10.265    4.689   1.564  -0.673  HN7   NCE  57  
NCE  H10   H10   H  0  1  N  N  N  12.092  19.267  11.872    7.329   1.072  -1.118  H10   NCE  58  
NCE  H10A  H10A  H  0  0  N  N  N  12.492  17.697  12.748    7.082   1.781   0.496  H10A  NCE  59  
NCE  H13   H13   H  0  1  N  N  N  14.415  18.742  13.768    8.111  -0.222   1.533  H13   NCE  60  
NCE  H13A  H13A  H  0  0  N  N  N  14.053  20.289  12.904    8.357  -0.932  -0.080  H13A  NCE  61  
NCE  H36   H36   H  0  1  N  N  N  11.579  17.987  14.598   10.367  -0.043   2.126  H36   NCE  62  
NCE  H36A  H36A  H  0  0  N  N  N  12.841  18.196  15.849   10.809  -0.925   0.643  H36A  NCE  63  
NCE  H33   H33   H  0  1  N  N  N  10.251  19.841  15.585   11.771   1.861   1.442  H33   NCE  64  
NCE  H33A  H33A  H  0  0  N  N  N  10.599  18.588  16.835   12.742   0.368   1.450  H33A  NCE  65  
NCE  H27   H27   H  0  1  N  N  N  11.744  22.037  15.829   11.029   2.739  -0.738  H27   NCE  66  
NCE  H27A  H27A  H  0  0  N  N  N  13.051  21.854  17.098   11.499   1.840  -2.201  H27A  NCE  67  
NCE  H18   H18   H  0  1  N  N  N  14.236  20.278  15.799   10.069  -0.048  -1.531  H18   NCE  68  
NCE  H18A  H18A  H  0  0  N  N  N  13.759  21.588  14.648    9.107   1.450  -1.577  H18A  NCE  69  
#   #
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
NCE  C75  C72   SING  N  N   1  
NCE  C75  N61   SING  N  N   2  
NCE  C72  O32   SING  N  N   3  
NCE  O32  C66   SING  N  N   4  
NCE  C66  C63   SING  N  N   5  
NCE  C63  N61   SING  N  N   6  
NCE  N61  C58   SING  N  N   7  
NCE  C58  C55   SING  N  N   8  
NCE  C55  C54   SING  N  N   9  
NCE  C54  O84   DOUB  N  N  10  
NCE  C54  N52   SING  N  N  11  
NCE  N52  C51   SING  N  N  12  
NCE  C51  C85   DOUB  Y  N  13  
NCE  C51  C49   SING  Y  N  14  
NCE  C85  C87   SING  Y  N  15  
NCE  C49  C47   DOUB  Y  N  16  
NCE  C47  C2    SING  Y  N  17  
NCE  C2   C45   DOUB  Y  N  18  
NCE  C2   C87   SING  Y  N  19  
NCE  C45  C44   SING  Y  N  20  
NCE  C87  N1    DOUB  Y  N  21  
NCE  N1   C3    SING  Y  N  22  
NCE  C3   C4    DOUB  Y  N  23  
NCE  C3   C44   SING  Y  N  24  
NCE  C4   C6    SING  Y  N  25  
NCE  C44  C42   DOUB  Y  N  26  
NCE  C42  C40   SING  Y  N  27  
NCE  C40  C6    DOUB  Y  N  28  
NCE  C6   N7    SING  N  N  29  
NCE  N7   C9    SING  N  N  30  
NCE  C9   O39   DOUB  N  N  31  
NCE  C9   C10   SING  N  N  32  
NCE  C10  C13   SING  N  N  33  
NCE  C13  N16   SING  N  N  34  
NCE  N16  C36   SING  N  N  35  
NCE  N16  C18   SING  N  N  36  
NCE  C36  C33   SING  N  N  37  
NCE  C33  O12   SING  N  N  38  
NCE  O12  C27   SING  N  N  39  
NCE  C27  C18   SING  N  N  40  
NCE  C75  H75   SING  N  N  41  
NCE  C75  H75A  SING  N  N  42  
NCE  C72  H72   SING  N  N  43  
NCE  C72  H72A  SING  N  N  44  
NCE  C66  H66   SING  N  N  45  
NCE  C66  H66A  SING  N  N  46  
NCE  C63  H63   SING  N  N  47  
NCE  C63  H63A  SING  N  N  48  
NCE  C58  H58   SING  N  N  49  
NCE  C58  H58A  SING  N  N  50  
NCE  C55  H55   SING  N  N  51  
NCE  C55  H55A  SING  N  N  52  
NCE  N52  HN52  SING  N  N  53  
NCE  C85  H85   SING  N  N  54  
NCE  C49  H49   SING  N  N  55  
NCE  C47  H47   SING  N  N  56  
NCE  C45  H45   SING  N  N  57  
NCE  C4   H4    SING  N  N  58  
NCE  C42  H42   SING  N  N  59  
NCE  C40  H40   SING  N  N  60  
NCE  N7   HN7   SING  N  N  61  
NCE  C10  H10   SING  N  N  62  
NCE  C10  H10A  SING  N  N  63  
NCE  C13  H13   SING  N  N  64  
NCE  C13  H13A  SING  N  N  65  
NCE  C36  H36   SING  N  N  66  
NCE  C36  H36A  SING  N  N  67  
NCE  C33  H33   SING  N  N  68  
NCE  C33  H33A  SING  N  N  69  
NCE  C27  H27   SING  N  N  70  
NCE  C27  H27A  SING  N  N  71  
NCE  C18  H18   SING  N  N  72  
NCE  C18  H18A  SING  N  N  73  
#   #
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
NCE  SMILES            ACDLabs               10.04  "O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4CCOCC4)CCN5CCOCC5"  
NCE  SMILES_CANONICAL  CACTVS                3.341  "O=C(CCN1CCOCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCOCC5)cc4nc3c2"  
NCE  SMILES            CACTVS                3.341  "O=C(CCN1CCOCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCOCC5)cc4nc3c2"  
NCE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCOCC4)NC(=O)CCN5CCOCC5"  
NCE  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCOCC4)NC(=O)CCN5CCOCC5"  
NCE  InChI             InChI                 1.03   "InChI=1S/C27H33N5O4/c33-26(5-7-31-9-13-35-14-10-31)28-22-3-1-20-17-21-2-4-23(19-25(21)30-24(20)18-22)29-27(34)6-8-32-11-15-36-16-12-32/h1-4,17-19H,5-16H2,(H,28,33)(H,29,34)"  
NCE  InChIKey          InChI                 1.03   PKCWQSROJQAQMV-UHFFFAOYSA-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
NCE  "SYSTEMATIC NAME"  ACDLabs               10.04  "N,N'-acridine-3,6-diylbis(3-morpholin-4-ylpropanamide)"  
NCE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "3-morpholin-4-yl-N-[6-(3-morpholin-4-ylpropanoylamino)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
NCE  "Create component"      2008-09-26  RCSB  
NCE  "Modify aromatic_flag"  2011-06-04  RCSB  
NCE  "Modify descriptor"     2011-06-04  RCSB  
NCE  "Modify synonyms"       2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     NCE
_pdbx_chem_comp_synonyms.name        "N,N'-acridine-3,6-diylbis(3-morpholin-4-ylpropanamide)"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
