data_NCK
# 
_chem_comp.id                                    NCK 
_chem_comp.name                                  3,6-Bis[3-(4-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-(4-methylpiperidin-1-yl)propanamide]" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-06 
_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                        515.690 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NCK 
_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        3ES0 
_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 
NCK O39  O39  O 0 1 N N N -12.894 2.618  -11.262 -5.475  -1.144 0.736  O39  NCK 1  
NCK C9   C9   C 0 1 N N N -14.044 2.983  -11.383 -5.326  -0.279 -0.101 C9   NCK 2  
NCK C10  C10  C 0 1 N N N -14.859 2.544  -12.595 -6.410  0.742  -0.331 C10  NCK 3  
NCK C13  C13  C 0 1 N N N -13.988 1.857  -13.653 -7.581  0.465  0.614  C13  NCK 4  
NCK N16  N16  N 0 1 N N N -14.278 0.417  -13.800 -8.637  1.460  0.390  N16  NCK 5  
NCK C18  C18  C 0 1 N N N -14.149 -0.435 -12.604 -9.670  1.375  1.430  C18  NCK 6  
NCK C27  C27  C 0 1 N N N -14.606 -1.868 -12.896 -10.674 2.516  1.250  C27  NCK 7  
NCK C30  C30  C 0 1 N N N -13.917 -2.434 -14.134 -11.312 2.413  -0.139 C30  NCK 8  
NCK C20  C20  C 0 1 N N N -14.276 -3.896 -14.376 -12.272 3.585  -0.348 C20  NCK 9  
NCK C33  C33  C 0 1 N N N -14.349 -1.563 -15.299 -10.211 2.456  -1.202 C33  NCK 10 
NCK C36  C36  C 0 1 N N N -13.885 -0.115 -15.113 -9.221  1.316  -0.950 C36  NCK 11 
NCK N7   N7   N 0 1 N N N -14.640 3.794  -10.500 -4.188  -0.228 -0.822 N7   NCK 12 
NCK C6   C6   C 0 1 Y N N -14.105 4.297  -9.288  -3.144  -1.112 -0.542 C6   NCK 13 
NCK C40  C40  C 0 1 Y N N -14.952 5.047  -8.471  -3.445  -2.420 -0.138 C40  NCK 14 
NCK C42  C42  C 0 1 Y N N -14.531 5.555  -7.241  -2.467  -3.316 0.146  C42  NCK 15 
NCK C4   C4   C 0 1 Y N N -12.810 4.037  -8.829  -1.850  -0.682 -0.674 C4   NCK 16 
NCK C3   C3   C 0 1 Y N N -12.379 4.540  -7.595  -0.791  -1.567 -0.393 C3   NCK 17 
NCK N1   N1   N 0 1 Y N N -11.114 4.293  -7.168  0.474   -1.174 -0.513 N1   NCK 18 
NCK C44  C44  C 0 1 Y N N -13.241 5.302  -6.798  -1.114  -2.932 0.034  C44  NCK 19 
NCK C45  C45  C 0 1 Y N N -12.807 5.795  -5.567  -0.082  -3.829 0.319  C45  NCK 20 
NCK C2   C2   C 0 1 Y N N -11.503 5.520  -5.148  1.233   -3.376 0.186  C2   NCK 21 
NCK C87  C87  C 0 1 Y N N -10.658 4.755  -5.977  1.484   -1.999 -0.251 C87  NCK 22 
NCK C47  C47  C 0 1 Y N N -11.036 5.997  -3.927  2.327   -4.223 0.455  C47  NCK 23 
NCK C49  C49  C 0 1 Y N N -9.733  5.705  -3.530  3.592   -3.751 0.317  C49  NCK 24 
NCK C51  C51  C 0 1 Y N N -8.872  4.963  -4.352  3.840   -2.434 -0.090 C51  NCK 25 
NCK C85  C85  C 0 1 Y N N -9.347  4.466  -5.580  2.819   -1.569 -0.382 C85  NCK 26 
NCK N52  N52  N 0 1 N N N -7.585  4.652  -3.870  5.160   -1.997 -0.217 N52  NCK 27 
NCK C54  C54  C 0 1 N N N -6.560  4.098  -4.523  5.483   -0.727 0.097  C54  NCK 28 
NCK O84  O84  O 0 1 N N N -6.566  3.861  -5.715  4.615   0.059  0.413  O84  NCK 29 
NCK C55  C55  C 0 1 N N N -5.335  3.790  -3.683  6.923   -0.284 0.058  C55  NCK 30 
NCK C58  C58  C 0 1 N N N -4.172  3.346  -4.564  7.014   1.191  0.455  C58  NCK 31 
NCK N61  N61  N 0 1 N N N -3.570  2.083  -4.142  8.417   1.623  0.416  N61  NCK 32 
NCK C63  C63  C 0 1 N N N -2.882  1.409  -5.242  8.940   1.592  -0.956 C63  NCK 33 
NCK C66  C66  C 0 1 N N N -2.578  -0.037 -4.866  10.437  1.906  -0.941 C66  NCK 34 
NCK C69  C69  C 0 1 N N N -1.836  -0.102 -3.535  10.657  3.289  -0.321 C69  NCK 35 
NCK C77  C77  C 0 1 N N N -1.480  -1.544 -3.175  12.157  3.584  -0.247 C77  NCK 36 
NCK C72  C72  C 0 1 N N N -2.684  0.566  -2.451  10.062  3.309  1.089  C72  NCK 37 
NCK C75  C75  C 0 1 N N N -2.996  2.022  -2.793  8.575   2.954  1.015  C75  NCK 38 
NCK H10  H10  H 0 1 N N N -15.632 1.836  -12.262 -6.016  1.740  -0.138 H10  NCK 39 
NCK H10A H10A H 0 0 N N N -15.305 3.441  -13.050 -6.753  0.681  -1.363 H10A NCK 40 
NCK H13  H13  H 0 1 N N N -14.172 2.346  -14.621 -7.975  -0.533 0.420  H13  NCK 41 
NCK H13A H13A H 0 0 N N N -12.941 1.950  -13.328 -7.237  0.526  1.646  H13A NCK 42 
NCK H18  H18  H 0 1 N N N -13.095 -0.453 -12.291 -10.188 0.420  1.350  H18  NCK 43 
NCK H18A H18A H 0 0 N N N -14.785 -0.020 -11.808 -9.203  1.454  2.412  H18A NCK 44 
NCK H27  H27  H 0 1 N N N -14.359 -2.502 -12.032 -11.448 2.444  2.013  H27  NCK 45 
NCK H27A H27A H 0 0 N N N -15.691 -1.855 -13.079 -10.158 3.472  1.344  H27A NCK 46 
NCK H30  H30  H 0 1 N N N -12.825 -2.418 -14.005 -11.859 1.474  -0.219 H30  NCK 47 
NCK H20  H20  H 0 1 N N N -14.362 -4.079 -15.457 -11.723 4.524  -0.270 H20  NCK 48 
NCK H20A H20A H 0 0 N N N -13.489 -4.541 -13.957 -12.726 3.511  -1.336 H20A NCK 49 
NCK H20B H20B H 0 0 N N N -15.235 -4.123 -13.888 -13.052 3.556  0.413  H20B NCK 50 
NCK H33  H33  H 0 1 N N N -13.908 -1.962 -16.224 -10.655 2.340  -2.191 H33  NCK 51 
NCK H33A H33A H 0 0 N N N -15.448 -1.573 -15.352 -9.689  3.411  -1.147 H33A NCK 52 
NCK H36  H36  H 0 1 N N N -14.342 0.506  -15.897 -8.428  1.353  -1.697 H36  NCK 53 
NCK H36A H36A H 0 0 N N N -12.787 -0.094 -15.178 -9.741  0.361  -1.019 H36A NCK 54 
NCK HN7  HN7  H 0 1 N N N -15.573 4.078  -10.722 -4.094  0.423  -1.535 HN7  NCK 55 
NCK H40  H40  H 0 1 N N N -15.962 5.240  -8.800  -4.478  -2.720 -0.050 H40  NCK 56 
NCK H42  H42  H 0 1 N N N -15.207 6.142  -6.637  -2.723  -4.318 0.456  H42  NCK 57 
NCK H4   H4   H 0 1 N N N -12.137 3.444  -9.431  -1.643  0.330  -0.991 H4   NCK 58 
NCK H45  H45  H 0 1 N N N -13.470 6.381  -4.947  -0.294  -4.841 0.632  H45  NCK 59 
NCK H47  H47  H 0 1 N N N -11.679 6.589  -3.292  2.160   -5.243 0.771  H47  NCK 60 
NCK H49  H49  H 0 1 N N N -9.379  6.056  -2.572  4.425   -4.406 0.525  H49  NCK 61 
NCK H85  H85  H 0 1 N N N -8.706  3.867  -6.210  3.036   -0.559 -0.699 H85  NCK 62 
NCK HN52 HN52 H 0 0 N N N -7.416  4.876  -2.910  5.845   -2.608 -0.531 HN52 NCK 63 
NCK H55  H55  H 0 1 N N N -5.042  4.695  -3.131  7.508   -0.885 0.755  H55  NCK 64 
NCK H55A H55A H 0 0 N N N -5.581  2.976  -2.985  7.315   -0.414 -0.951 H55A NCK 65 
NCK H58  H58  H 0 1 N N N -4.548  3.220  -5.590  6.429   1.791  -0.242 H58  NCK 66 
NCK H58A H58A H 0 0 N N N -3.393  4.119  -4.489  6.622   1.320  1.464  H58A NCK 67 
NCK H63  H63  H 0 1 N N N -3.525  1.424  -6.135  8.781   0.602  -1.383 H63  NCK 68 
NCK H63A H63A H 0 0 N N N -1.937  1.933  -5.449  8.419   2.336  -1.559 H63A NCK 69 
NCK H66  H66  H 0 1 N N N -3.524  -0.592 -4.778  10.960  1.155  -0.349 H66  NCK 70 
NCK H66A H66A H 0 0 N N N -1.944  -0.481 -5.648  10.821  1.899  -1.961 H66A NCK 71 
NCK H69  H69  H 0 1 N N N -0.885  0.444  -3.619  10.168  4.045  -0.935 H69  NCK 72 
NCK H77  H77  H 0 1 N N N -1.394  -2.142 -4.095  12.581  3.564  -1.251 H77  NCK 73 
NCK H77A H77A H 0 0 N N N -0.521  -1.561 -2.636  12.313  4.568  0.194  H77A NCK 74 
NCK H77B H77B H 0 0 N N N -2.268  -1.967 -2.535  12.645  2.828  0.369  H77B NCK 75 
NCK H72  H72  H 0 1 N N N -3.631  0.015  -2.355  10.579  2.580  1.713  H72  NCK 76 
NCK H72A H72A H 0 0 N N N -2.115  0.549  -1.510  10.178  4.304  1.519  H72A NCK 77 
NCK H75  H75  H 0 1 N N N -2.071  2.616  -2.758  8.056   3.692  0.402  H75  NCK 78 
NCK H75A H75A H 0 0 N N N -3.713  2.429  -2.065  8.151   2.954  2.019  H75A NCK 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 
NCK C9  O39  DOUB N N 1  
NCK C10 C9   SING N N 2  
NCK C9  N7   SING N N 3  
NCK C13 C10  SING N N 4  
NCK C10 H10  SING N N 5  
NCK C10 H10A SING N N 6  
NCK N16 C13  SING N N 7  
NCK C13 H13  SING N N 8  
NCK C13 H13A SING N N 9  
NCK C36 N16  SING N N 10 
NCK N16 C18  SING N N 11 
NCK C27 C18  SING N N 12 
NCK C18 H18  SING N N 13 
NCK C18 H18A SING N N 14 
NCK C30 C27  SING N N 15 
NCK C27 H27  SING N N 16 
NCK C27 H27A SING N N 17 
NCK C33 C30  SING N N 18 
NCK C20 C30  SING N N 19 
NCK C30 H30  SING N N 20 
NCK C20 H20  SING N N 21 
NCK C20 H20A SING N N 22 
NCK C20 H20B SING N N 23 
NCK C33 C36  SING N N 24 
NCK C33 H33  SING N N 25 
NCK C33 H33A SING N N 26 
NCK C36 H36  SING N N 27 
NCK C36 H36A SING N N 28 
NCK N7  C6   SING N N 29 
NCK N7  HN7  SING N N 30 
NCK C6  C4   DOUB Y N 31 
NCK C6  C40  SING Y N 32 
NCK C40 C42  DOUB Y N 33 
NCK C40 H40  SING N N 34 
NCK C42 C44  SING Y N 35 
NCK C42 H42  SING N N 36 
NCK C4  C3   SING Y N 37 
NCK C4  H4   SING N N 38 
NCK C3  N1   DOUB Y N 39 
NCK C3  C44  SING Y N 40 
NCK N1  C87  SING Y N 41 
NCK C44 C45  DOUB Y N 42 
NCK C45 C2   SING Y N 43 
NCK C45 H45  SING N N 44 
NCK C87 C2   SING Y N 45 
NCK C2  C47  DOUB Y N 46 
NCK C87 C85  DOUB Y N 47 
NCK C47 C49  SING Y N 48 
NCK C47 H47  SING N N 49 
NCK C51 C49  DOUB N N 50 
NCK C49 H49  SING Y N 51 
NCK C85 C51  SING N N 52 
NCK C51 N52  SING Y N 53 
NCK C85 H85  SING N N 54 
NCK C54 N52  SING N N 55 
NCK N52 HN52 SING N N 56 
NCK O84 C54  DOUB N N 57 
NCK C54 C55  SING N N 58 
NCK C58 C55  SING N N 59 
NCK C55 H55  SING N N 60 
NCK C55 H55A SING N N 61 
NCK C58 N61  SING N N 62 
NCK C58 H58  SING N N 63 
NCK C58 H58A SING N N 64 
NCK C63 N61  SING N N 65 
NCK N61 C75  SING N N 66 
NCK C63 C66  SING N N 67 
NCK C63 H63  SING N N 68 
NCK C63 H63A SING N N 69 
NCK C66 C69  SING N N 70 
NCK C66 H66  SING N N 71 
NCK C66 H66A SING N N 72 
NCK C69 C77  SING N N 73 
NCK C69 C72  SING N N 74 
NCK C69 H69  SING N N 75 
NCK C77 H77  SING N N 76 
NCK C77 H77A SING N N 77 
NCK C77 H77B SING N N 78 
NCK C75 C72  SING N N 79 
NCK C72 H72  SING N N 80 
NCK C72 H72A SING N N 81 
NCK C75 H75  SING N N 82 
NCK 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 
NCK SMILES           ACDLabs              10.04 O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4CCC(CC4)C)CCN5CCC(C)CC5                                                                                                                                      
NCK InChI            InChI                1.02b InChI=1/C31H41N5O2/c1-22-7-13-35(14-8-22)17-11-30(37)32-26-5-3-24-19-25-4-6-27(21-29(25)34-28(24)20-26)33-31(38)12-18-36-15-9-23(2)10-16-36/h3-6,19-23H,7-18H2,1-2H3,(H,32,37)(H,33,38)/f/h32-33H 
NCK InChIKey         InChI                1.02b BQDBDQOPOGFTHF-MJHPXVFFCN                                                                                                                                                                         
NCK SMILES_CANONICAL CACTVS               3.341 CC1CCN(CC1)CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC(C)CC5)cc4nc3c2                                                                                                                                      
NCK SMILES           CACTVS               3.341 CC1CCN(CC1)CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC(C)CC5)cc4nc3c2                                                                                                                                      
NCK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1CCN(CC1)CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCC(CC5)C                                                                                                                                      
NCK SMILES           "OpenEye OEToolkits" 1.5.0 CC1CCN(CC1)CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCC(CC5)C                                                                                                                                      
# 
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 
NCK "SYSTEMATIC NAME" ACDLabs              10.04 "N,N'-acridine-3,6-diylbis[3-(4-methylpiperidin-1-yl)propanamide]"                                 
NCK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(4-methylpiperidin-1-yl)-N-[6-[3-(4-methylpiperidin-1-yl)propanoylamino]acridin-3-yl]propanamide 
# 
