data_7UL # _chem_comp.id 7UL _chem_comp.name "1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 F4 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-16 _chem_comp.pdbx_modified_date 2017-01-20 _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 464.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7UL _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 5WTC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 7UL OAC O1 O 0 1 N N N -11.722 -5.131 5.703 5.026 -0.043 0.791 OAC 7UL 1 7UL CBA C1 C 0 1 N N N -10.752 -4.452 5.998 4.219 0.817 0.495 CBA 7UL 2 7UL NAU N1 N 0 1 N N N -10.516 -3.311 5.221 4.222 1.967 1.187 NAU 7UL 3 7UL CAZ C2 C 0 1 N N N -9.402 -2.549 5.442 3.350 2.958 0.903 CAZ 7UL 4 7UL OAB O2 O 0 1 N N N -9.239 -1.567 4.695 3.359 3.997 1.536 OAB 7UL 5 7UL CBB C3 C 0 1 Y N N -8.571 -2.894 6.480 2.387 2.749 -0.192 CBB 7UL 6 7UL CAL C4 C 0 1 Y N N -7.450 -2.095 6.763 1.456 3.722 -0.545 CAL 7UL 7 7UL CAH C5 C 0 1 Y N N -6.591 -2.413 7.811 0.575 3.477 -1.579 CAH 7UL 8 7UL CAI C6 C 0 1 Y N N -6.845 -3.568 8.554 0.613 2.272 -2.262 CAI 7UL 9 7UL CAM C7 C 0 1 Y N N -7.939 -4.378 8.311 1.532 1.298 -1.922 CAM 7UL 10 7UL CBC C8 C 0 1 Y N N -8.829 -4.038 7.262 2.425 1.527 -0.887 CBC 7UL 11 7UL NBF N2 N 0 1 N N N -9.916 -4.805 7.001 3.366 0.577 -0.516 NBF 7UL 12 7UL CAS C9 C 0 1 N N N -10.229 -6.024 7.762 3.427 -0.701 -1.230 CAS 7UL 13 7UL CAW C10 C 0 1 Y N N -10.960 -5.765 8.958 2.598 -1.725 -0.498 CAW 7UL 14 7UL CAN C11 C 0 1 Y N N -11.998 -4.800 9.015 1.290 -1.945 -0.874 CAN 7UL 15 7UL CAJ C12 C 0 1 Y N N -10.637 -6.522 10.119 3.154 -2.444 0.545 CAJ 7UL 16 7UL CAK C13 C 0 1 Y N N -11.369 -6.288 11.271 2.402 -3.386 1.223 CAK 7UL 17 7UL CAX C14 C 0 1 Y N N -12.413 -5.353 11.311 1.087 -3.615 0.861 CAX 7UL 18 7UL FAD F1 F 0 1 N N N -13.114 -5.185 12.490 0.352 -4.535 1.523 FAD 7UL 19 7UL CAY C15 C 0 1 Y N N -12.739 -4.608 10.174 0.522 -2.894 -0.196 CAY 7UL 20 7UL CAV C16 C 0 1 N N N -13.697 -3.604 10.226 -0.880 -3.135 -0.594 CAV 7UL 21 7UL OAA O3 O 0 1 N N N -13.288 -2.448 9.980 -1.259 -4.266 -0.829 OAA 7UL 22 7UL NBE N3 N 0 1 N N N -14.973 -3.833 10.641 -1.739 -2.102 -0.695 NBE 7UL 23 7UL CAR C17 C 0 1 N N N -15.583 -5.181 10.857 -1.327 -0.739 -0.325 CAR 7UL 24 7UL CAP C18 C 0 1 N N N -16.702 -5.388 9.821 -2.367 -0.162 0.642 CAP 7UL 25 7UL CAQ C19 C 0 1 N N N -15.876 -2.673 10.650 -3.111 -2.305 -1.185 CAQ 7UL 26 7UL CAO C20 C 0 1 N N N -17.048 -3.035 9.622 -4.084 -1.671 -0.186 CAO 7UL 27 7UL NBD N4 N 0 1 N N N -17.670 -4.277 10.110 -3.702 -0.266 0.040 NBD 7UL 28 7UL CAT C21 C 0 1 N N N -19.046 -4.483 9.617 -4.705 0.430 0.858 CAT 7UL 29 7UL CBG C22 C 0 1 N N N -19.958 -5.122 10.627 -4.611 1.936 0.608 CBG 7UL 30 7UL FAF F2 F 0 1 N N N -19.907 -6.495 10.578 -3.315 2.377 0.896 FAF 7UL 31 7UL FAG F3 F 0 1 N N N -19.708 -4.858 11.740 -4.909 2.206 -0.732 FAG 7UL 32 7UL FAE F4 F 0 1 N N N -20.856 -4.707 10.360 -5.524 2.603 1.432 FAE 7UL 33 7UL H1 H1 H 0 1 N N N -11.163 -3.053 4.503 4.863 2.088 1.905 H1 7UL 34 7UL H2 H2 H 0 1 N N N -7.252 -1.222 6.159 1.423 4.662 -0.014 H2 7UL 35 7UL H3 H3 H 0 1 N N N -5.747 -1.781 8.044 -0.149 4.229 -1.856 H3 7UL 36 7UL H4 H4 H 0 1 N N N -6.163 -3.838 9.346 -0.082 2.092 -3.069 H4 7UL 37 7UL H5 H5 H 0 1 N N N -8.113 -5.258 8.913 1.554 0.362 -2.460 H5 7UL 38 7UL H6 H6 H 0 1 N N N -10.827 -6.691 7.124 3.038 -0.572 -2.240 H6 7UL 39 7UL H7 H7 H 0 1 N N N -9.285 -6.522 8.030 4.462 -1.040 -1.280 H7 7UL 40 7UL H8 H8 H 0 1 N N N -12.216 -4.204 8.141 0.860 -1.385 -1.691 H8 7UL 41 7UL H9 H9 H 0 1 N N N -9.845 -7.256 10.102 4.181 -2.270 0.832 H9 7UL 42 7UL H10 H10 H 0 1 N N N -11.128 -6.843 12.166 2.842 -3.944 2.036 H10 7UL 43 7UL H11 H11 H 0 1 N N N -16.003 -5.239 11.872 -0.352 -0.770 0.161 H11 7UL 44 7UL H12 H12 H 0 1 N N N -14.815 -5.959 10.733 -1.271 -0.118 -1.219 H12 7UL 45 7UL H13 H13 H 0 1 N N N -17.181 -6.369 9.953 -2.345 -0.724 1.576 H13 7UL 46 7UL H14 H14 H 0 1 N N N -16.308 -5.307 8.797 -2.137 0.885 0.841 H14 7UL 47 7UL H15 H15 H 0 1 N N N -15.343 -1.768 10.322 -3.226 -1.831 -2.160 H15 7UL 48 7UL H16 H16 H 0 1 N N N -16.285 -2.512 11.658 -3.314 -3.373 -1.271 H16 7UL 49 7UL H17 H17 H 0 1 N N N -16.634 -3.189 8.614 -5.098 -1.713 -0.582 H17 7UL 50 7UL H18 H18 H 0 1 N N N -17.791 -2.225 9.594 -4.038 -2.216 0.757 H18 7UL 51 7UL H20 H20 H 0 1 N N N -19.466 -3.505 9.339 -5.701 0.078 0.589 H20 7UL 52 7UL H21 H21 H 0 1 N N N -19.004 -5.130 8.728 -4.519 0.224 1.912 H21 7UL 53 # 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 7UL OAB CAZ DOUB N N 1 7UL NAU CAZ SING N N 2 7UL NAU CBA SING N N 3 7UL CAZ CBB SING N N 4 7UL OAC CBA DOUB N N 5 7UL CBA NBF SING N N 6 7UL CBB CAL DOUB Y N 7 7UL CBB CBC SING Y N 8 7UL CAL CAH SING Y N 9 7UL NBF CBC SING N N 10 7UL NBF CAS SING N N 11 7UL CBC CAM DOUB Y N 12 7UL CAS CAW SING N N 13 7UL CAH CAI DOUB Y N 14 7UL CAM CAI SING Y N 15 7UL CAW CAN SING Y N 16 7UL CAW CAJ DOUB Y N 17 7UL CAN CAY DOUB Y N 18 7UL CAT NBD SING N N 19 7UL CAT CBG SING N N 20 7UL CAO NBD SING N N 21 7UL CAO CAQ SING N N 22 7UL CAP NBD SING N N 23 7UL CAP CAR SING N N 24 7UL OAA CAV DOUB N N 25 7UL CAJ CAK SING Y N 26 7UL CAY CAV SING N N 27 7UL CAY CAX SING Y N 28 7UL CAV NBE SING N N 29 7UL FAE CBG SING N N 30 7UL FAF CBG SING N N 31 7UL CBG FAG SING N N 32 7UL NBE CAQ SING N N 33 7UL NBE CAR SING N N 34 7UL CAK CAX DOUB Y N 35 7UL CAX FAD SING N N 36 7UL NAU H1 SING N N 37 7UL CAL H2 SING N N 38 7UL CAH H3 SING N N 39 7UL CAI H4 SING N N 40 7UL CAM H5 SING N N 41 7UL CAS H6 SING N N 42 7UL CAS H7 SING N N 43 7UL CAN H8 SING N N 44 7UL CAJ H9 SING N N 45 7UL CAK H10 SING N N 46 7UL CAR H11 SING N N 47 7UL CAR H12 SING N N 48 7UL CAP H13 SING N N 49 7UL CAP H14 SING N N 50 7UL CAQ H15 SING N N 51 7UL CAQ H16 SING N N 52 7UL CAO H17 SING N N 53 7UL CAO H18 SING N N 54 7UL CAT H20 SING N N 55 7UL CAT H21 SING N N 56 # 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 7UL InChI InChI 1.03 "InChI=1S/C22H20F4N4O3/c23-17-6-5-14(12-30-18-4-2-1-3-15(18)19(31)27-21(30)33)11-16(17)20(32)29-9-7-28(8-10-29)13-22(24,25)26/h1-6,11H,7-10,12-13H2,(H,27,31,33)" 7UL InChIKey InChI 1.03 FXIHNPKFBVVLGF-UHFFFAOYSA-N 7UL SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)CC(F)(F)F" 7UL SMILES CACTVS 3.385 "Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)CC(F)(F)F" 7UL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)NC(=O)N2Cc3ccc(c(c3)C(=O)N4CCN(CC4)CC(F)(F)F)F" 7UL SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)NC(=O)N2Cc3ccc(c(c3)C(=O)N4CCN(CC4)CC(F)(F)F)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 7UL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7UL "Create component" 2016-12-16 PDBJ 7UL "Initial release" 2017-01-25 RCSB #