data_DRC # _chem_comp.id DRC _chem_comp.name "9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4-ACRIDINECARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C20 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-11-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 350.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DRC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1KCI _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 DRC O24 O24 O 0 1 N N N 5.312 -6.311 17.382 0.855 -0.743 -7.732 O24 DRC 1 DRC C20 C20 C 0 1 N N N 3.587 -8.058 17.734 -0.751 0.501 -6.422 C20 DRC 2 DRC C21 C21 C 0 1 N N N 4.624 -7.113 18.383 0.101 0.467 -7.691 C21 DRC 3 DRC C22 C22 C 0 1 N N N 4.275 -7.346 15.396 0.927 -0.726 -5.315 C22 DRC 4 DRC C23 C23 C 0 1 N N N 4.563 -6.039 16.164 1.738 -0.729 -6.611 C23 DRC 5 DRC N19 N19 N 0 1 N N N 4.029 -8.496 16.351 0.122 0.500 -5.242 N19 DRC 6 DRC C18 C18 C 0 1 N N N 3.177 -9.596 15.751 -0.750 0.362 -4.069 C18 DRC 7 DRC C17 C17 C 0 1 N N N 3.073 -10.915 16.594 0.100 0.354 -2.797 C17 DRC 8 DRC N16 N16 N 0 1 N N N 4.353 -11.681 16.488 -0.771 0.217 -1.628 N16 DRC 9 DRC C15 C15 C 0 1 N N N 5.111 -11.950 17.564 -0.237 0.186 -0.390 C15 DRC 10 DRC O15 O15 O 0 1 N N N 4.598 -11.625 18.629 0.966 0.272 -0.245 O15 DRC 11 DRC N9 N9 N 0 1 N N N 10.349 -14.561 19.816 -1.741 -0.283 5.638 N9 DRC 12 DRC C4 C4 C 0 1 Y N N 6.470 -12.651 17.516 -1.113 0.048 0.784 C4 DRC 13 DRC C3 C3 C 0 1 Y N N 7.023 -12.976 16.273 -2.490 -0.050 0.633 C3 DRC 14 DRC C2 C2 C 0 1 Y N N 8.252 -13.606 16.180 -3.317 -0.179 1.740 C2 DRC 15 DRC C1 C1 C 0 1 Y N N 8.960 -13.935 17.319 -2.818 -0.214 3.007 C1 DRC 16 DRC C11 C11 C 0 1 Y N N 8.456 -13.658 18.609 -1.436 -0.124 3.236 C11 DRC 17 DRC C12 C12 C 0 1 Y N N 7.174 -12.993 18.705 -0.547 0.013 2.137 C12 DRC 18 DRC C9 C9 C 0 1 Y N N 9.133 -13.968 19.826 -0.915 -0.155 4.545 C9 DRC 19 DRC C13 C13 C 0 1 Y N N 8.532 -13.579 21.054 0.483 -0.055 4.696 C13 DRC 20 DRC C14 C14 C 0 1 Y N N 7.226 -12.970 21.017 1.302 0.075 3.545 C14 DRC 21 DRC N10 N10 N 0 1 Y N N 6.638 -12.706 19.882 0.761 0.104 2.325 N10 DRC 22 DRC C8 C8 C 0 1 Y N N 9.064 -13.886 22.329 1.075 -0.082 5.970 C8 DRC 23 DRC C7 C7 C 0 1 Y N N 8.429 -13.465 23.488 2.428 0.016 6.087 C7 DRC 24 DRC C6 C6 C 0 1 Y N N 7.178 -12.861 23.426 3.235 0.144 4.958 C6 DRC 25 DRC C5 C5 C 0 1 Y N N 6.606 -12.560 22.195 2.697 0.174 3.709 C5 DRC 26 DRC H201 1H20 H 0 0 N N N 2.572 -7.598 17.712 -1.398 -0.376 -6.395 H201 DRC 27 DRC H202 2H20 H 0 0 N N N 3.365 -8.933 18.389 -1.363 1.403 -6.419 H202 DRC 28 DRC H211 1H21 H 0 0 N N N 4.158 -6.474 19.169 -0.547 0.521 -8.565 H211 DRC 29 DRC H212 2H21 H 0 0 N N N 5.345 -7.675 19.022 0.782 1.318 -7.692 H212 DRC 30 DRC H221 1H22 H 0 0 N N N 5.086 -7.582 14.669 1.605 -0.767 -4.462 H221 DRC 31 DRC H222 2H22 H 0 0 N N N 3.433 -7.222 14.676 0.268 -1.594 -5.297 H222 DRC 32 DRC H231 1H23 H 0 0 N N N 5.078 -5.287 15.522 2.374 -1.614 -6.639 H231 DRC 33 DRC H232 2H23 H 0 0 N N N 3.628 -5.468 16.373 2.360 0.164 -6.652 H232 DRC 34 DRC H181 1H18 H 0 0 N N N 3.531 -9.831 14.720 -1.308 -0.571 -4.139 H181 DRC 35 DRC H182 2H18 H 0 0 N N N 2.156 -9.207 15.527 -1.447 1.200 -4.034 H182 DRC 36 DRC H171 1H17 H 0 0 N N N 2.190 -11.530 16.304 0.658 1.288 -2.727 H171 DRC 37 DRC H172 2H17 H 0 0 N N N 2.789 -10.715 17.654 0.796 -0.483 -2.832 H172 DRC 38 DRC H16 H16 H 0 1 N N N 4.738 -12.047 15.617 -1.731 0.148 -1.744 H16 DRC 39 DRC HN91 1HN9 H 0 0 N N N 10.973 -13.994 19.242 -1.364 -0.306 6.532 HN91 DRC 40 DRC HN92 2HN9 H 0 0 N N N 10.833 -14.783 20.686 -2.702 -0.346 5.515 HN92 DRC 41 DRC HC3 HC3 H 0 1 N N N 6.478 -12.730 15.346 -2.922 -0.025 -0.355 HC3 DRC 42 DRC HC2 HC2 H 0 1 N N N 8.671 -13.848 15.189 -4.384 -0.254 1.593 HC2 DRC 43 DRC HC1 HC1 H 0 1 N N N 9.941 -14.425 17.197 -3.492 -0.316 3.844 HC1 DRC 44 DRC HC8 HC8 H 0 1 N N N 9.997 -14.468 22.422 0.459 -0.181 6.852 HC8 DRC 45 DRC HC7 HC7 H 0 1 N N N 8.921 -13.611 24.464 2.881 -0.004 7.067 HC7 DRC 46 DRC HC6 HC6 H 0 1 N N N 6.637 -12.620 24.357 4.306 0.220 5.077 HC6 DRC 47 DRC HC5 HC5 H 0 1 N N N 5.659 -11.995 22.153 3.338 0.275 2.846 HC5 DRC 48 # 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 DRC O24 C21 SING N N 1 DRC O24 C23 SING N N 2 DRC C20 C21 SING N N 3 DRC C20 N19 SING N N 4 DRC C20 H201 SING N N 5 DRC C20 H202 SING N N 6 DRC C21 H211 SING N N 7 DRC C21 H212 SING N N 8 DRC C22 C23 SING N N 9 DRC C22 N19 SING N N 10 DRC C22 H221 SING N N 11 DRC C22 H222 SING N N 12 DRC C23 H231 SING N N 13 DRC C23 H232 SING N N 14 DRC N19 C18 SING N N 15 DRC C18 C17 SING N N 16 DRC C18 H181 SING N N 17 DRC C18 H182 SING N N 18 DRC C17 N16 SING N N 19 DRC C17 H171 SING N N 20 DRC C17 H172 SING N N 21 DRC N16 C15 SING N N 22 DRC N16 H16 SING N N 23 DRC C15 O15 DOUB N N 24 DRC C15 C4 SING N N 25 DRC N9 C9 SING N N 26 DRC N9 HN91 SING N N 27 DRC N9 HN92 SING N N 28 DRC C4 C3 DOUB Y N 29 DRC C4 C12 SING Y N 30 DRC C3 C2 SING Y N 31 DRC C3 HC3 SING N N 32 DRC C2 C1 DOUB Y N 33 DRC C2 HC2 SING N N 34 DRC C1 C11 SING Y N 35 DRC C1 HC1 SING N N 36 DRC C11 C12 DOUB Y N 37 DRC C11 C9 SING Y N 38 DRC C12 N10 SING Y N 39 DRC C9 C13 DOUB Y N 40 DRC C13 C14 SING Y N 41 DRC C13 C8 SING Y N 42 DRC C14 N10 DOUB Y N 43 DRC C14 C5 SING Y N 44 DRC C8 C7 DOUB Y N 45 DRC C8 HC8 SING N N 46 DRC C7 C6 SING Y N 47 DRC C7 HC7 SING N N 48 DRC C6 C5 DOUB Y N 49 DRC C6 HC6 SING N N 50 DRC C5 HC5 SING N N 51 # 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 DRC SMILES ACDLabs 10.04 "O=C(NCCN1CCOCC1)c4c3nc2ccccc2c(N)c3ccc4" DRC SMILES_CANONICAL CACTVS 3.341 "Nc1c2ccccc2nc3c(cccc13)C(=O)NCCN4CCOCC4" DRC SMILES CACTVS 3.341 "Nc1c2ccccc2nc3c(cccc13)C(=O)NCCN4CCOCC4" DRC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c3cccc(c3n2)C(=O)NCCN4CCOCC4)N" DRC SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c3cccc(c3n2)C(=O)NCCN4CCOCC4)N" DRC InChI InChI 1.03 "InChI=1S/C20H22N4O2/c21-18-14-4-1-2-7-17(14)23-19-15(18)5-3-6-16(19)20(25)22-8-9-24-10-12-26-13-11-24/h1-7H,8-13H2,(H2,21,23)(H,22,25)" DRC InChIKey InChI 1.03 CUJXCTHCYRNLIF-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 DRC "SYSTEMATIC NAME" ACDLabs 10.04 "9-amino-N-(2-morpholin-4-ylethyl)acridine-4-carboxamide" DRC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "9-amino-N-(2-morpholin-4-ylethyl)acridine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DRC "Create component" 2001-11-13 RCSB DRC "Modify descriptor" 2011-06-04 RCSB #