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 
# 
