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 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 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 Y N 13 NCE C51 C49 SING Y N 14 NCE C85 C87 SING Y N 15 NCE C49 C47 DOUB Y N 16 NCE C47 C2 SING Y N 17 NCE C2 C45 DOUB Y N 18 NCE C2 C87 SING Y N 19 NCE C45 C44 SING Y N 20 NCE C87 N1 DOUB Y N 21 NCE N1 C3 SING Y N 22 NCE C3 C4 DOUB Y N 23 NCE C3 C44 SING Y N 24 NCE C4 C6 SING Y 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 N N 30 NCE C9 O39 DOUB N N 31 NCE C9 C10 SING N N 32 NCE C10 C13 SING N N 33 NCE C13 N16 SING N N 34 NCE N16 C36 SING N N 35 NCE N16 C18 SING N N 36 NCE C36 C33 SING N N 37 NCE C33 O12 SING N N 38 NCE O12 C27 SING N N 39 NCE C27 C18 SING N N 40 NCE C75 H75 SING N N 41 NCE C75 H75A SING N N 42 NCE C72 H72 SING N N 43 NCE C72 H72A SING N N 44 NCE C66 H66 SING N N 45 NCE C66 H66A SING N N 46 NCE C63 H63 SING N 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 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" NCE InChI InChI 1.03 "InChI=1S/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)" NCE InChIKey InChI 1.03 PKCWQSROJQAQMV-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NCE "Create component" 2008-09-26 RCSB NCE "Modify aromatic_flag" 2011-06-04 RCSB NCE "Modify descriptor" 2011-06-04 RCSB NCE "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NCE _pdbx_chem_comp_synonyms.name "N,N'-acridine-3,6-diylbis(3-morpholin-4-ylpropanamide)" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##