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 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 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 Y N 50 NCK C49 H49 SING N N 51 NCK C85 C51 SING Y N 52 NCK C51 N52 SING N 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 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" NCK InChI InChI 1.03 "InChI=1S/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)" NCK InChIKey InChI 1.03 BQDBDQOPOGFTHF-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NCK "Create component" 2008-10-06 RCSB NCK "Modify aromatic_flag" 2011-06-04 RCSB NCK "Modify descriptor" 2011-06-04 RCSB NCK "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NCK _pdbx_chem_comp_synonyms.name "N,N'-acridine-3,6-diylbis[3-(4-methylpiperidin-1-yl)propanamide]" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##