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                    2008-10-14 
_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 N N 13 
NCE C51 C49  SING N N 14 
NCE C85 C87  SING N N 15 
NCE C49 C47  DOUB N N 16 
NCE C47 C2   SING N N 17 
NCE C2  C45  DOUB N N 18 
NCE C2  C87  SING N N 19 
NCE C45 C44  SING N N 20 
NCE C87 N1   DOUB N N 21 
NCE N1  C3   SING N N 22 
NCE C3  C4   DOUB N N 23 
NCE C3  C44  SING N N 24 
NCE C4  C6   SING N 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 Y N 30 
NCE C9  O39  DOUB N N 31 
NCE C9  C10  SING Y N 32 
NCE C10 C13  SING N N 33 
NCE C13 N16  SING Y N 34 
NCE N16 C36  SING Y N 35 
NCE N16 C18  SING Y N 36 
NCE C36 C33  SING N N 37 
NCE C33 O12  SING Y N 38 
NCE O12 C27  SING Y N 39 
NCE C27 C18  SING Y N 40 
NCE C75 H75  SING Y N 41 
NCE C75 H75A SING Y N 42 
NCE C72 H72  SING N N 43 
NCE C72 H72A SING Y N 44 
NCE C66 H66  SING Y N 45 
NCE C66 H66A SING N N 46 
NCE C63 H63  SING Y 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 InChI            InChI                1.02b InChI=1/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)/f/h28-29H 
NCE InChIKey         InChI                1.02b PKCWQSROJQAQMV-LKHHGCNMCJ                                                                                                                                                             
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                                                                                                                              
# 
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 
# 
