data_5UV # _chem_comp.id 5UV _chem_comp.name "7-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 5UV _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 5F3U _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 5UV C10 C1 C 0 1 Y N N 32.678 30.213 20.388 -1.371 0.391 0.414 C10 5UV 1 5UV C13 C2 C 0 1 Y N N 35.959 29.974 25.011 3.698 -1.677 -0.732 C13 5UV 2 5UV C15 C3 C 0 1 Y N N 33.570 30.349 25.128 1.883 -3.031 0.058 C15 5UV 3 5UV C17 C4 C 0 1 Y N N 31.843 29.997 19.302 -1.263 0.551 -0.961 C17 5UV 4 5UV C21 C5 C 0 1 N N N 35.356 28.292 19.630 0.874 2.981 0.820 C21 5UV 5 5UV C22 C6 C 0 1 N N N 38.064 28.355 21.014 3.596 3.108 -0.436 C22 5UV 6 5UV C24 C7 C 0 1 N N N 37.682 27.475 19.844 2.610 4.272 -0.395 C24 5UV 7 5UV C01 C8 C 0 1 Y N N 34.403 29.129 21.764 1.029 0.515 0.631 C01 5UV 8 5UV C02 C9 C 0 1 Y N N 34.527 29.547 23.087 1.722 -0.654 0.247 C02 5UV 9 5UV C03 C10 C 0 1 Y N N 35.487 28.744 21.071 1.634 1.749 0.408 C03 5UV 10 5UV N04 N1 N 0 1 Y N N 36.936 29.170 23.000 3.520 0.695 -0.529 N04 5UV 11 5UV C05 C11 C 0 1 Y N N 36.800 28.773 21.728 2.888 1.801 -0.175 C05 5UV 12 5UV C06 C12 C 0 1 Y N N 35.807 29.563 23.703 3.000 -0.520 -0.346 C06 5UV 13 5UV N07 N2 N 0 1 N N N 33.138 29.102 21.141 -0.226 0.436 1.217 N07 5UV 14 5UV C08 C13 C 0 1 Y N N 32.582 32.552 19.947 -3.748 0.150 0.198 C08 5UV 15 5UV C09 C14 C 0 1 Y N N 33.057 31.503 20.718 -2.618 0.193 0.992 C09 5UV 16 5UV C11 C15 C 0 1 Y N N 33.407 29.939 23.799 1.180 -1.930 0.451 C11 5UV 17 5UV C12 C16 C 0 1 Y N N 31.758 32.329 18.870 -3.637 0.315 -1.174 C12 5UV 18 5UV C14 C17 C 0 1 Y N N 31.375 31.050 18.538 -2.395 0.512 -1.752 C14 5UV 19 5UV CL16 CL1 CL 0 0 N N N 33.033 34.189 20.300 -5.307 -0.098 0.919 CL16 5UV 20 5UV F18 F1 F 0 1 N N N 31.330 33.372 18.156 -4.744 0.282 -1.949 F18 5UV 21 5UV C19 C18 C 0 1 Y N N 34.838 30.368 25.733 3.139 -2.902 -0.531 C19 5UV 22 5UV CL20 CL2 CL 0 0 N N N 32.194 30.850 26.068 1.205 -4.611 0.296 CL20 5UV 23 5UV C23 C19 C 0 1 N N N 36.711 28.222 18.956 1.811 4.185 0.911 C23 5UV 24 5UV H1 H1 H 0 1 N N N 36.937 29.990 25.469 4.673 -1.595 -1.191 H1 5UV 25 5UV H2 H2 H 0 1 N N N 31.553 28.988 19.048 -0.294 0.706 -1.413 H2 5UV 26 5UV H3 H3 H 0 1 N N N 34.720 29.006 19.086 0.095 3.186 0.086 H3 5UV 27 5UV H4 H4 H 0 1 N N N 34.891 27.295 19.607 0.414 2.811 1.794 H4 5UV 28 5UV H5 H5 H 0 1 N N N 38.713 27.795 21.704 4.068 3.071 -1.418 H5 5UV 29 5UV H6 H6 H 0 1 N N N 38.597 29.246 20.650 4.362 3.259 0.325 H6 5UV 30 5UV H7 H7 H 0 1 N N N 37.208 26.555 20.215 3.154 5.216 -0.430 H7 5UV 31 5UV H8 H8 H 0 1 N N N 38.583 27.217 19.268 1.931 4.209 -1.246 H8 5UV 32 5UV H9 H9 H 0 1 N N N 32.559 28.291 21.231 -0.310 0.412 2.183 H9 5UV 33 5UV H10 H10 H 0 1 N N N 33.709 31.688 21.559 -2.705 0.073 2.062 H10 5UV 34 5UV H11 H11 H 0 1 N N N 32.429 29.929 23.340 0.210 -2.041 0.911 H11 5UV 35 5UV H12 H12 H 0 1 N N N 30.721 30.872 17.697 -2.311 0.640 -2.821 H12 5UV 36 5UV H13 H13 H 0 1 N N N 34.942 30.689 26.759 3.678 -3.788 -0.834 H13 5UV 37 5UV H14 H14 H 0 1 N N N 36.615 27.696 17.995 1.227 5.095 1.046 H14 5UV 38 5UV H15 H15 H 0 1 N N N 37.085 29.241 18.780 2.493 4.057 1.751 H15 5UV 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 5UV F18 C12 SING N N 1 5UV C14 C12 DOUB Y N 2 5UV C14 C17 SING Y N 3 5UV C12 C08 SING Y N 4 5UV C23 C21 SING N N 5 5UV C23 C24 SING N N 6 5UV C17 C10 DOUB Y N 7 5UV C21 C03 SING N N 8 5UV C24 C22 SING N N 9 5UV C08 CL16 SING N N 10 5UV C08 C09 DOUB Y N 11 5UV C10 C09 SING Y N 12 5UV C10 N07 SING N N 13 5UV C22 C05 SING N N 14 5UV C03 C05 DOUB Y N 15 5UV C03 C01 SING Y N 16 5UV N07 C01 SING N N 17 5UV C05 N04 SING Y N 18 5UV C01 C02 DOUB Y N 19 5UV N04 C06 DOUB Y N 20 5UV C02 C06 SING Y N 21 5UV C02 C11 SING Y N 22 5UV C06 C13 SING Y N 23 5UV C11 C15 DOUB Y N 24 5UV C13 C19 DOUB Y N 25 5UV C15 C19 SING Y N 26 5UV C15 CL20 SING N N 27 5UV C13 H1 SING N N 28 5UV C17 H2 SING N N 29 5UV C21 H3 SING N N 30 5UV C21 H4 SING N N 31 5UV C22 H5 SING N N 32 5UV C22 H6 SING N N 33 5UV C24 H7 SING N N 34 5UV C24 H8 SING N N 35 5UV N07 H9 SING N N 36 5UV C09 H10 SING N N 37 5UV C11 H11 SING N N 38 5UV C14 H12 SING N N 39 5UV C19 H13 SING N N 40 5UV C23 H14 SING N N 41 5UV C23 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 5UV InChI InChI 1.03 "InChI=1S/C19H15Cl2FN2/c20-11-5-8-18-14(9-11)19(13-3-1-2-4-17(13)24-18)23-12-6-7-16(22)15(21)10-12/h5-10H,1-4H2,(H,23,24)" 5UV InChIKey InChI 1.03 UTFKFZDGGMRZMJ-UHFFFAOYSA-N 5UV SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(Nc2c3CCCCc3nc4ccc(Cl)cc24)cc1Cl" 5UV SMILES CACTVS 3.385 "Fc1ccc(Nc2c3CCCCc3nc4ccc(Cl)cc24)cc1Cl" 5UV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1Nc2c3cc(ccc3nc4c2CCCC4)Cl)Cl)F" 5UV SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1Nc2c3cc(ccc3nc4c2CCCC4)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 5UV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "7-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 5UV "Create component" 2015-12-03 RCSB 5UV "Initial release" 2018-05-23 RCSB #