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 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 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 Y 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 N 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 Y N 42 NCQ C2 C45 DOUB Y N 43 NCQ C45 H45 SING N N 44 NCQ C47 C2 SING Y N 45 NCQ C2 C87 SING Y N 46 NCQ C85 C87 SING Y N 47 NCQ C49 C47 DOUB Y N 48 NCQ C47 H47 SING N N 49 NCQ C49 C51 SING Y N 50 NCQ C49 H49 SING N N 51 NCQ N52 C51 SING N N 52 NCQ C51 C85 DOUB Y 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 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" NCQ InChI InChI 1.03 "InChI=1S/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)" NCQ InChIKey InChI 1.03 MSWYQCALXGGGBX-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NCQ "Create component" 2008-10-13 RCSB NCQ "Modify aromatic_flag" 2011-06-04 RCSB NCQ "Modify descriptor" 2011-06-04 RCSB NCQ "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NCQ _pdbx_chem_comp_synonyms.name "N,N'-acridine-3,6-diylbis(3-azepan-1-ylpropanamide)" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##