data_NCQ
# 
_chem_comp.id                                    NCQ 
_chem_comp.name                                  3,6-Bis[3-(azepan-1-yl)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-azepan-1-ylpropanamide)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-13 
_chem_comp.pdbx_modified_date                    2008-10-17 
_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                        515.690 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NCQ 
_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        3EUM 
_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 
NCQ O39  O39  O 0 1 N N N 15.025 18.193 11.253 4.570   0.053  -0.417 O39  NCQ 1  
NCQ C9   C9   C 0 1 N N N 13.840 17.907 11.277 5.429   -0.712 -0.032 C9   NCQ 2  
NCQ C10  C10  C 0 1 N N N 12.967 18.290 12.459 6.823   -0.206 0.237  C10  NCQ 3  
NCQ C13  C13  C 0 1 N N N 13.766 19.053 13.508 6.886   1.295  -0.052 C13  NCQ 4  
NCQ N16  N16  N 0 1 N N N 12.910 19.295 14.669 8.267   1.767  0.108  N16  NCQ 5  
NCQ C36  C36  C 0 1 N N N 12.272 18.131 15.315 9.055   1.389  -0.983 C36  NCQ 6  
NCQ C33  C33  C 0 1 N N N 10.947 18.577 15.955 10.552  1.675  -0.735 C33  NCQ 7  
NCQ C30  C30  C 0 1 N N N 11.127 18.990 17.415 10.809  3.148  -0.925 C30  NCQ 8  
NCQ C27  C27  C 0 1 N N N 11.811 20.354 17.535 10.712  3.941  0.394  C27  NCQ 9  
NCQ C73  C73  C 0 1 N N N 13.192 20.377 16.887 9.528   3.476  1.259  C73  NCQ 10 
NCQ C11  C11  C 0 1 N N N 13.121 20.574 15.368 8.301   3.209  0.424  C11  NCQ 11 
NCQ N7   N7   N 0 1 N N N 13.227 17.210 10.320 5.136   -2.013 0.160  N7   NCQ 12 
NCQ C6   C6   C 0 1 Y N N 13.794 16.771 9.099  3.820   -2.460 0.020  C6   NCQ 13 
NCQ C40  C40  C 0 1 Y N N 12.972 16.089 8.218  3.585   -3.744 -0.491 C40  NCQ 14 
NCQ C42  C42  C 0 1 Y N N 13.429 15.642 6.975  2.326   -4.224 -0.647 C42  NCQ 15 
NCQ C4   C4   C 0 1 Y N N 15.112 17.043 8.726  2.791   -1.635 0.389  C4   NCQ 16 
NCQ C3   C3   C 0 1 Y N N 15.587 16.608 7.482  1.461   -2.079 0.251  C3   NCQ 17 
NCQ N1   N1   N 0 1 Y N N 16.868 16.873 7.122  0.444   -1.297 0.601  N1   NCQ 18 
NCQ C44  C44  C 0 1 Y N N 14.746 15.908 6.597  1.223   -3.421 -0.290 C44  NCQ 19 
NCQ C45  C45  C 0 1 Y N N 15.231 15.474 5.350  -0.087  -3.884 -0.437 C45  NCQ 20 
NCQ C2   C2   C 0 1 Y N N 16.551 15.776 5.003  -1.127  -3.031 -0.061 C2   NCQ 21 
NCQ C87  C87  C 0 1 Y N N 17.361 16.468 5.926  -0.817  -1.702 0.476  C87  NCQ 22 
NCQ C47  C47  C 0 1 Y N N 17.092 15.371 3.774  -2.475  -3.428 -0.179 C47  NCQ 23 
NCQ C49  C49  C 0 1 Y N N 18.431 15.681 3.469  -3.462  -2.575 0.195  C49  NCQ 24 
NCQ C51  C51  C 0 1 Y N N 19.242 16.374 4.394  -3.174  -1.300 0.701  C51  NCQ 25 
NCQ C85  C85  C 0 1 Y N N 18.682 16.778 5.613  -1.884  -0.861 0.848  C85  NCQ 26 
NCQ N52  N52  N 0 1 N N N 20.565 16.750 4.040  -4.226  -0.460 1.071  N52  NCQ 27 
NCQ C54  C54  C 0 1 N N N 21.522 17.296 4.804  -5.366  -0.451 0.353  C54  NCQ 28 
NCQ O84  O84  O 0 1 N N N 21.425 17.422 6.006  -5.512  -1.232 -0.563 O84  NCQ 29 
NCQ C55  C55  C 0 1 N N N 22.819 17.709 4.129  -6.459  0.531  0.687  C55  NCQ 30 
NCQ C58  C58  C 0 1 N N N 23.681 18.518 5.108  -7.634  0.333  -0.273 C58  NCQ 31 
NCQ N61  N61  N 0 1 N N N 24.444 19.630 4.515  -8.654  1.358  -0.017 N61  NCQ 32 
NCQ C75  C75  C 0 1 N N N 24.792 19.607 3.091  -9.988  0.897  -0.451 C75  NCQ 33 
NCQ C72  C72  C 0 1 N N N 24.595 21.025 2.545  -11.020 1.557  0.429  C72  NCQ 34 
NCQ C69  C69  C 0 1 N N N 25.759 21.971 2.868  -11.579 2.837  -0.215 C69  NCQ 35 
NCQ C66  C66  C 0 1 N N N 25.742 22.589 4.280  -10.476 3.668  -0.901 C66  NCQ 36 
NCQ C29  C29  C 0 1 N N N 25.087 21.782 5.419  -9.208  3.730  -0.087 C29  NCQ 37 
NCQ C31  C31  C 0 1 N N N 25.401 20.280 5.415  -8.263  2.595  -0.538 C31  NCQ 38 
NCQ H10  H10  H 0 1 N N N 12.145 18.928 12.103 7.080   -0.387 1.281  H10  NCQ 39 
NCQ H10A H10A H 0 0 N N N 12.576 17.370 12.918 7.530   -0.730 -0.407 H10A NCQ 40 
NCQ H13  H13  H 0 1 N N N 14.642 18.460 13.810 6.553   1.483  -1.073 H13  NCQ 41 
NCQ H13A H13A H 0 0 N N N 14.110 20.011 13.091 6.238   1.826  0.645  H13A NCQ 42 
NCQ H36  H36  H 0 1 N N N 12.075 17.353 14.563 8.922   0.322  -1.164 H36  NCQ 43 
NCQ H36A H36A H 0 0 N N N 12.939 17.724 16.089 8.729   1.941  -1.865 H36A NCQ 44 
NCQ H33  H33  H 0 1 N N N 10.557 19.438 15.392 10.815  1.387  0.283  H33  NCQ 45 
NCQ H33A H33A H 0 0 N N N 10.250 17.726 15.925 11.155  1.105  -1.444 H33A NCQ 46 
NCQ H30  H30  H 0 1 N N N 10.137 19.048 17.891 11.807  3.280  -1.343 H30  NCQ 47 
NCQ H30A H30A H 0 0 N N N 11.762 18.241 17.910 10.079  3.545  -1.630 H30A NCQ 48 
NCQ H27  H27  H 0 1 N N N 11.180 21.105 17.036 11.636  3.808  0.956  H27  NCQ 49 
NCQ H27A H27A H 0 0 N N N 11.940 20.571 18.606 10.587  4.999  0.163  H27A NCQ 50 
NCQ H73  H73  H 0 1 N N N 13.767 21.208 17.320 9.808   2.562  1.783  H73  NCQ 51 
NCQ H73A H73A H 0 0 N N N 13.671 19.406 17.079 9.297   4.250  1.991  H73A NCQ 52 
NCQ H11  H11  H 0 1 N N N 14.068 21.015 15.023 8.350   3.787  -0.499 H11  NCQ 53 
NCQ H11A H11A H 0 0 N N N 12.272 21.236 15.143 7.407   3.484  0.984  H11A NCQ 54 
NCQ HN7  HN7  H 0 1 N N N 12.269 16.973 10.481 5.838   -2.639 0.396  HN7  NCQ 55 
NCQ H40  H40  H 0 1 N N N 11.947 15.897 8.500  4.425   -4.365 -0.766 H40  NCQ 56 
NCQ H42  H42  H 0 1 N N N 12.771 15.097 6.315  2.169   -5.217 -1.043 H42  NCQ 57 
NCQ H4   H4   H 0 1 N N N 15.763 17.587 9.394  2.997   -0.652 0.784  H4   NCQ 58 
NCQ H45  H45  H 0 1 N N N 14.597 14.919 4.675  -0.288  -4.870 -0.828 H45  NCQ 59 
NCQ H47  H47  H 0 1 N N N 16.486 14.825 3.066  -2.722  -4.405 -0.567 H47  NCQ 60 
NCQ H49  H49  H 0 1 N N N 18.843 15.385 2.516  -4.492  -2.885 0.101  H49  NCQ 61 
NCQ H85  H85  H 0 1 N N N 19.281 17.336 6.317  -1.687  0.126  1.239  H85  NCQ 62 
NCQ HN52 HN52 H 0 0 N N N 20.818 16.584 3.087  -4.136  0.116  1.846  HN52 NCQ 63 
NCQ H55  H55  H 0 1 N N N 23.370 16.810 3.816  -6.795  0.367  1.711  H55  NCQ 64 
NCQ H55A H55A H 0 0 N N N 22.589 18.329 3.250  -6.077  1.547  0.588  H55A NCQ 65 
NCQ H58  H58  H 0 1 N N N 23.008 18.946 5.865  -7.282  0.419  -1.301 H58  NCQ 66 
NCQ H58A H58A H 0 0 N N N 24.427 17.816 5.509  -8.066  -0.656 -0.119 H58A NCQ 67 
NCQ H75  H75  H 0 1 N N N 25.839 19.294 2.962  -10.155 1.180  -1.490 H75  NCQ 68 
NCQ H75A H75A H 0 0 N N N 24.155 18.893 2.549  -10.054 -0.186 -0.350 H75A NCQ 69 
NCQ H72  H72  H 0 1 N N N 24.499 20.961 1.451  -11.838 0.859  0.602  H72  NCQ 70 
NCQ H72A H72A H 0 0 N N N 23.696 21.438 3.026  -10.562 1.811  1.385  H72A NCQ 71 
NCQ H69  H69  H 0 1 N N N 26.691 21.394 2.771  -12.328 2.562  -0.957 H69  NCQ 72 
NCQ H69A H69A H 0 0 N N N 25.671 22.813 2.166  -12.053 3.444  0.556  H69A NCQ 73 
NCQ H66  H66  H 0 1 N N N 26.792 22.747 4.568  -10.251 3.223  -1.870 H66  NCQ 74 
NCQ H66A H66A H 0 0 N N N 25.118 23.490 4.182  -10.844 4.681  -1.057 H66A NCQ 75 
NCQ H29  H29  H 0 1 N N N 25.449 22.196 6.372  -8.721  4.693  -0.244 H29  NCQ 76 
NCQ H29A H29A H 0 0 N N N 24.000 21.872 5.277  -9.446  3.610  0.969  H29A NCQ 77 
NCQ H31  H31  H 0 1 N N N 25.303 19.870 6.431  -7.252  2.819  -0.201 H31  NCQ 78 
NCQ H31A H31A H 0 0 N N N 26.432 20.103 5.075  -8.269  2.539  -1.627 H31A NCQ 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 
NCQ O39 C9   DOUB N N 1  
NCQ N7  C9   SING N N 2  
NCQ C9  C10  SING N N 3  
NCQ C10 C13  SING N N 4  
NCQ C10 H10  SING N N 5  
NCQ C10 H10A SING N N 6  
NCQ C13 N16  SING N N 7  
NCQ C13 H13  SING N N 8  
NCQ C13 H13A SING N N 9  
NCQ N16 C36  SING N N 10 
NCQ N16 C11  SING N N 11 
NCQ C36 C33  SING N N 12 
NCQ C36 H36  SING N N 13 
NCQ C36 H36A SING N N 14 
NCQ C33 C30  SING N N 15 
NCQ C33 H33  SING N N 16 
NCQ C33 H33A SING N N 17 
NCQ C30 C27  SING N N 18 
NCQ C30 H30  SING N N 19 
NCQ C30 H30A SING N N 20 
NCQ C73 C27  SING N N 21 
NCQ C27 H27  SING N N 22 
NCQ C27 H27A SING N N 23 
NCQ C11 C73  SING N N 24 
NCQ C73 H73  SING N N 25 
NCQ C73 H73A SING N N 26 
NCQ C11 H11  SING N N 27 
NCQ C11 H11A SING N N 28 
NCQ C6  N7   SING N N 29 
NCQ N7  HN7  SING N N 30 
NCQ C40 C6   DOUB Y N 31 
NCQ C4  C6   SING N N 32 
NCQ C42 C40  SING Y N 33 
NCQ C40 H40  SING N N 34 
NCQ C44 C42  DOUB Y N 35 
NCQ C42 H42  SING N N 36 
NCQ C3  C4   DOUB Y N 37 
NCQ C4  H4   SING Y N 38 
NCQ C44 C3   SING Y N 39 
NCQ N1  C3   SING Y N 40 
NCQ C87 N1   DOUB Y N 41 
NCQ C45 C44  SING N N 42 
NCQ C2  C45  DOUB Y N 43 
NCQ C45 H45  SING Y N 44 
NCQ C47 C2   SING Y N 45 
NCQ C2  C87  SING Y N 46 
NCQ C85 C87  SING N N 47 
NCQ C49 C47  DOUB Y N 48 
NCQ C47 H47  SING Y N 49 
NCQ C49 C51  SING N N 50 
NCQ C49 H49  SING Y N 51 
NCQ N52 C51  SING Y N 52 
NCQ C51 C85  DOUB N N 53 
NCQ C85 H85  SING N N 54 
NCQ N52 C54  SING N N 55 
NCQ N52 HN52 SING N N 56 
NCQ C55 C54  SING N N 57 
NCQ C54 O84  DOUB N N 58 
NCQ C55 C58  SING N N 59 
NCQ C55 H55  SING N N 60 
NCQ C55 H55A SING N N 61 
NCQ N61 C58  SING N N 62 
NCQ C58 H58  SING N N 63 
NCQ C58 H58A SING N N 64 
NCQ C75 N61  SING N N 65 
NCQ N61 C31  SING N N 66 
NCQ C72 C75  SING N N 67 
NCQ C75 H75  SING N N 68 
NCQ C75 H75A SING N N 69 
NCQ C72 C69  SING N N 70 
NCQ C72 H72  SING N N 71 
NCQ C72 H72A SING N N 72 
NCQ C69 C66  SING N N 73 
NCQ C69 H69  SING N N 74 
NCQ C69 H69A SING N N 75 
NCQ C66 C29  SING N N 76 
NCQ C66 H66  SING N N 77 
NCQ C66 H66A SING N N 78 
NCQ C31 C29  SING N N 79 
NCQ C29 H29  SING N N 80 
NCQ C29 H29A SING N N 81 
NCQ C31 H31  SING N N 82 
NCQ C31 H31A 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 
NCQ SMILES           ACDLabs              10.04 O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4CCCCCC4)CCN5CCCCCC5                                                                                                                                          
NCQ InChI            InChI                1.02b InChI=1/C31H41N5O2/c37-30(13-19-35-15-5-1-2-6-16-35)32-26-11-9-24-21-25-10-12-27(23-29(25)34-28(24)22-26)33-31(38)14-20-36-17-7-3-4-8-18-36/h9-12,21-23H,1-8,13-20H2,(H,32,37)(H,33,38)/f/h32-33H 
NCQ InChIKey         InChI                1.02b MSWYQCALXGGGBX-MJHPXVFFCS                                                                                                                                                                         
NCQ SMILES_CANONICAL CACTVS               3.341 O=C(CCN1CCCCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCCCC5)cc4nc3c2                                                                                                                                          
NCQ SMILES           CACTVS               3.341 O=C(CCN1CCCCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCCCC5)cc4nc3c2                                                                                                                                          
NCQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCCCCC4)NC(=O)CCN5CCCCCC5                                                                                                                                        
NCQ SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCCCCC4)NC(=O)CCN5CCCCCC5                                                                                                                                        
# 
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 
NCQ "SYSTEMATIC NAME" ACDLabs              10.04 "N,N'-acridine-3,6-diylbis(3-azepan-1-ylpropanamide)"                        
NCQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(azepan-1-yl)-N-[6-[3-(azepan-1-yl)propanoylamino]acridin-3-yl]propanamide 
# 
