data_5UX # _chem_comp.id 5UX _chem_comp.name "6-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 Cl2 F N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-03 _chem_comp.pdbx_modified_date 2018-05-18 _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 361.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5UX _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 5F3V _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 5UX C10 C1 C 0 1 Y N N 35.323 28.522 20.981 0.486 2.088 0.420 C10 5UX 1 5UX C13 C2 C 0 1 N N N 37.538 26.895 20.281 0.331 4.533 -0.984 C13 5UX 2 5UX C15 C3 C 0 1 N N N 35.385 28.009 19.565 -0.630 3.044 0.753 C15 5UX 3 5UX C17 C4 C 0 1 Y N N 35.119 29.447 23.493 2.499 0.315 -0.198 C17 5UX 4 5UX C21 C5 C 0 1 Y N N 32.682 30.385 24.388 2.468 -2.261 0.844 C21 5UX 5 5UX C22 C6 C 0 1 Y N N 32.818 29.901 23.123 1.457 -1.409 1.174 C22 5UX 6 5UX C24 C7 C 0 1 Y N N 32.817 31.318 20.387 -1.895 -0.309 -0.103 C24 5UX 7 5UX CL01 CL1 CL 0 0 N N N 32.670 33.975 20.252 -3.189 -1.099 -2.344 CL01 5UX 8 5UX C02 C8 C 0 1 Y N N 32.325 32.400 19.743 -3.018 -0.922 -0.626 C02 5UX 9 5UX C03 C9 C 0 1 Y N N 31.532 32.251 18.677 -4.007 -1.397 0.221 C03 5UX 10 5UX F04 F1 F 0 1 N N N 31.076 33.314 18.102 -5.104 -1.997 -0.292 F04 5UX 11 5UX C05 C10 C 0 1 Y N N 31.211 31.014 18.231 -3.873 -1.257 1.592 C05 5UX 12 5UX C06 C11 C 0 1 Y N N 31.721 29.908 18.850 -2.752 -0.645 2.119 C06 5UX 13 5UX C07 C12 C 0 1 Y N N 32.523 30.065 19.937 -1.757 -0.173 1.273 C07 5UX 14 5UX N08 N1 N 0 1 N N N 33.033 28.961 20.567 -0.622 0.447 1.804 N08 5UX 15 5UX C09 C13 C 0 1 Y N N 34.130 28.985 21.408 0.424 0.811 0.970 C09 5UX 16 5UX C11 C14 C 0 1 Y N N 36.422 28.501 21.798 1.543 2.429 -0.405 C11 5UX 17 5UX C12 C15 C 0 1 N N N 37.734 27.988 21.298 1.672 3.803 -1.016 C12 5UX 18 5UX C14 C16 C 0 1 N N N 36.716 27.431 19.140 -0.215 4.481 0.447 C14 5UX 19 5UX N16 N2 N 0 1 Y N N 36.310 28.979 23.046 2.495 1.556 -0.687 N16 5UX 20 5UX C18 C17 C 0 1 Y N N 34.995 29.926 24.776 3.525 -0.591 -0.517 C18 5UX 21 5UX C19 C18 C 0 1 Y N N 33.774 30.396 25.215 3.499 -1.852 -0.000 C19 5UX 22 5UX CL20 CL2 CL 0 0 N N N 33.608 30.993 26.807 4.770 -2.964 -0.398 CL20 5UX 23 5UX C23 C19 C 0 1 Y N N 34.018 29.453 22.670 1.453 -0.106 0.658 C23 5UX 24 5UX H1 H1 H 0 1 N N N 37.014 26.047 20.747 0.472 5.571 -1.286 H1 5UX 25 5UX H2 H2 H 0 1 N N N 38.516 26.560 19.906 -0.368 4.045 -1.664 H2 5UX 26 5UX H3 H3 H 0 1 N N N 35.148 28.845 18.891 -1.509 2.790 0.161 H3 5UX 27 5UX H4 H4 H 0 1 N N N 34.624 27.223 19.456 -0.873 2.957 1.812 H4 5UX 28 5UX H5 H5 H 0 1 N N N 31.728 30.755 24.734 2.471 -3.265 1.241 H5 5UX 29 5UX H6 H6 H 0 1 N N N 31.959 29.873 22.469 0.663 -1.736 1.829 H6 5UX 30 5UX H7 H7 H 0 1 N N N 33.443 31.446 21.258 -1.124 0.060 -0.763 H7 5UX 31 5UX H8 H8 H 0 1 N N N 30.550 30.901 17.384 -4.645 -1.628 2.250 H8 5UX 32 5UX H9 H9 H 0 1 N N N 31.490 28.920 18.480 -2.648 -0.536 3.188 H9 5UX 33 5UX H10 H10 H 0 1 N N N 32.583 28.082 20.409 -0.567 0.623 2.757 H10 5UX 34 5UX H11 H11 H 0 1 N N N 38.311 27.590 22.146 2.004 3.707 -2.050 H11 5UX 35 5UX H12 H12 H 0 1 N N N 38.289 28.816 20.833 2.408 4.378 -0.455 H12 5UX 36 5UX H13 H13 H 0 1 N N N 36.527 26.610 18.433 0.559 4.797 1.147 H13 5UX 37 5UX H14 H14 H 0 1 N N N 37.293 28.222 18.638 -1.079 5.140 0.535 H14 5UX 38 5UX H15 H15 H 0 1 N N N 35.849 29.934 25.437 4.331 -0.289 -1.169 H15 5UX 39 # 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 5UX F04 C03 SING N N 1 5UX C05 C03 DOUB Y N 2 5UX C05 C06 SING Y N 3 5UX C03 C02 SING Y N 4 5UX C06 C07 DOUB Y N 5 5UX C14 C15 SING N N 6 5UX C14 C13 SING N N 7 5UX C15 C10 SING N N 8 5UX C02 CL01 SING N N 9 5UX C02 C24 DOUB Y N 10 5UX C07 C24 SING Y N 11 5UX C07 N08 SING N N 12 5UX C13 C12 SING N N 13 5UX N08 C09 SING N N 14 5UX C10 C09 DOUB Y N 15 5UX C10 C11 SING Y N 16 5UX C12 C11 SING N N 17 5UX C09 C23 SING Y N 18 5UX C11 N16 DOUB Y N 19 5UX C23 C22 DOUB Y N 20 5UX C23 C17 SING Y N 21 5UX N16 C17 SING Y N 22 5UX C22 C21 SING Y N 23 5UX C17 C18 DOUB Y N 24 5UX C21 C19 DOUB Y N 25 5UX C18 C19 SING Y N 26 5UX C19 CL20 SING N N 27 5UX C13 H1 SING N N 28 5UX C13 H2 SING N N 29 5UX C15 H3 SING N N 30 5UX C15 H4 SING N N 31 5UX C21 H5 SING N N 32 5UX C22 H6 SING N N 33 5UX C24 H7 SING N N 34 5UX C05 H8 SING N N 35 5UX C06 H9 SING N N 36 5UX N08 H10 SING N N 37 5UX C12 H11 SING N N 38 5UX C12 H12 SING N N 39 5UX C14 H13 SING N N 40 5UX C14 H14 SING N N 41 5UX C18 H15 SING N N 42 # 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 5UX InChI InChI 1.03 "InChI=1S/C19H15Cl2FN2/c20-11-5-7-14-18(9-11)24-17-4-2-1-3-13(17)19(14)23-12-6-8-16(22)15(21)10-12/h5-10H,1-4H2,(H,23,24)" 5UX InChIKey InChI 1.03 NOLHCVSBSMPRCH-UHFFFAOYSA-N 5UX SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(Nc2c3CCCCc3nc4cc(Cl)ccc24)cc1Cl" 5UX SMILES CACTVS 3.385 "Fc1ccc(Nc2c3CCCCc3nc4cc(Cl)ccc24)cc1Cl" 5UX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1Nc2c3ccc(cc3nc4c2CCCC4)Cl)Cl)F" 5UX SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1Nc2c3ccc(cc3nc4c2CCCC4)Cl)Cl)F" # 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 5UX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5UX "Create component" 2015-12-03 RCSB 5UX "Initial release" 2018-05-23 RCSB #