data_6WZ # _chem_comp.id 6WZ _chem_comp.name "1-[[4-fluoranyl-3-[(3R)-3-methyl-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 "C23 H22 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 2016-07-12 _chem_comp.pdbx_modified_date 2016-11-25 _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 478.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6WZ _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 5KPP _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 6WZ OAD O1 O 0 1 N N N 11.561 -4.978 -5.482 1.498 0.971 -2.294 OAD 6WZ 1 6WZ CBA C1 C 0 1 N N N 10.559 -4.312 -5.746 2.336 1.306 -1.480 CBA 6WZ 2 6WZ NAU N1 N 0 1 N N N 10.310 -3.196 -4.945 2.317 2.566 -1.019 NAU 6WZ 3 6WZ CAZ C2 C 0 1 N N N 9.196 -2.396 -5.180 3.222 2.996 -0.113 CAZ 6WZ 4 6WZ OAC O2 O 0 1 N N N 9.010 -1.427 -4.441 3.198 4.140 0.299 OAC 6WZ 5 6WZ CBB C3 C 0 1 Y N N 8.341 -2.736 -6.239 4.240 2.042 0.363 CBB 6WZ 6 6WZ CAM C4 C 0 1 Y N N 7.215 -1.950 -6.512 5.208 2.408 1.295 CAM 6WZ 7 6WZ CAI C5 C 0 1 Y N N 6.358 -2.272 -7.560 6.139 1.478 1.708 CAI 6WZ 8 6WZ CAJ C6 C 0 1 Y N N 6.627 -3.387 -8.336 6.115 0.188 1.201 CAJ 6WZ 9 6WZ CAN C7 C 0 1 Y N N 7.746 -4.172 -8.079 5.161 -0.187 0.276 CAN 6WZ 10 6WZ CBC C8 C 0 1 Y N N 8.627 -3.872 -7.030 4.217 0.733 -0.150 CBC 6WZ 11 6WZ NBG N2 N 0 1 N N N 9.736 -4.639 -6.780 3.239 0.396 -1.075 NBG 6WZ 12 6WZ CAR C9 C 0 1 N N N 10.090 -5.856 -7.553 3.193 -0.963 -1.620 CAR 6WZ 13 6WZ CAW C10 C 0 1 Y N N 10.743 -5.590 -8.771 2.314 -1.824 -0.749 CAW 6WZ 14 6WZ CAO C11 C 0 1 Y N N 11.772 -4.637 -8.853 0.965 -1.919 -1.015 CAO 6WZ 15 6WZ CAK C12 C 0 1 Y N N 10.425 -6.344 -9.912 2.866 -2.521 0.312 CAK 6WZ 16 6WZ CAL C13 C 0 1 Y N N 11.090 -6.114 -11.115 2.068 -3.314 1.117 CAL 6WZ 17 6WZ CAX C14 C 0 1 Y N N 12.093 -5.150 -11.189 0.712 -3.415 0.865 CAX 6WZ 18 6WZ FAE F1 F 0 1 N N N 12.746 -4.939 -12.374 -0.067 -4.189 1.652 FAE 6WZ 19 6WZ CAY C15 C 0 1 Y N N 12.445 -4.409 -10.052 0.151 -2.717 -0.209 CAY 6WZ 20 6WZ CAV C16 C 0 1 N N N 13.438 -3.418 -10.098 -1.297 -2.818 -0.484 CAV 6WZ 21 6WZ OAB O3 O 0 1 N N N 13.063 -2.256 -9.906 -1.816 -3.909 -0.614 OAB 6WZ 22 6WZ NBE N3 N 0 1 N N N 14.744 -3.725 -10.341 -2.042 -1.700 -0.593 NBE 6WZ 23 6WZ CAS C17 C 0 1 N N N 15.763 -2.653 -10.400 -1.420 -0.369 -0.526 CAS 6WZ 24 6WZ CBD C18 C 0 1 N N R 16.886 -2.952 -9.407 -2.177 0.471 0.509 CBD 6WZ 25 6WZ CAA C19 C 0 1 N N N 16.353 -2.788 -7.965 -1.649 1.906 0.487 CAA 6WZ 26 6WZ CAP C20 C 0 1 N N N 15.243 -5.086 -10.592 -3.498 -1.779 -0.787 CAP 6WZ 27 6WZ CAQ C21 C 0 1 N N N 16.439 -5.347 -9.662 -4.177 -0.887 0.258 CAQ 6WZ 28 6WZ NBF N4 N 0 1 N N N 17.479 -4.294 -9.650 -3.609 0.470 0.183 NBF 6WZ 29 6WZ CAT C22 C 0 1 N N N 18.302 -4.343 -10.897 -4.349 1.399 1.047 CAT 6WZ 30 6WZ CBH C23 C 0 1 N N N 19.735 -4.832 -10.653 -5.668 1.783 0.371 CBH 6WZ 31 6WZ FAG F2 F 0 1 N N N 20.369 -3.949 -9.904 -6.304 2.776 1.122 FAG 6WZ 32 6WZ FAH F3 F 0 1 N N N 20.349 -4.947 -11.796 -5.409 2.265 -0.916 FAH 6WZ 33 6WZ FAF F4 F 0 1 N N N 19.724 -6.006 -10.063 -6.495 0.658 0.290 FAF 6WZ 34 6WZ H1 H1 H 0 1 N N N 10.936 -2.970 -4.198 1.640 3.181 -1.343 H1 6WZ 35 6WZ H2 H2 H 0 1 N N N 7.009 -1.083 -5.902 5.229 3.412 1.691 H2 6WZ 36 6WZ H3 H3 H 0 1 N N N 5.493 -1.659 -7.766 6.892 1.757 2.431 H3 6WZ 37 6WZ H4 H4 H 0 1 N N N 5.963 -3.649 -9.147 6.850 -0.530 1.533 H4 6WZ 38 6WZ H5 H5 H 0 1 N N N 7.941 -5.033 -8.702 5.151 -1.194 -0.114 H5 6WZ 39 6WZ H6 H6 H 0 1 N N N 9.164 -6.409 -7.770 2.787 -0.936 -2.631 H6 6WZ 40 6WZ H7 H7 H 0 1 N N N 10.753 -6.479 -6.934 4.200 -1.379 -1.643 H7 6WZ 41 6WZ H8 H8 H 0 1 N N N 12.046 -4.073 -7.974 0.538 -1.377 -1.846 H8 6WZ 42 6WZ H9 H9 H 0 1 N N N 9.661 -7.106 -9.857 3.924 -2.446 0.512 H9 6WZ 43 6WZ H10 H10 H 0 1 N N N 10.827 -6.685 -11.993 2.505 -3.855 1.942 H10 6WZ 44 6WZ H11 H11 H 0 1 N N N 16.179 -2.600 -11.417 -0.377 -0.467 -0.226 H11 6WZ 45 6WZ H12 H12 H 0 1 N N N 15.296 -1.690 -10.144 -1.479 0.113 -1.502 H12 6WZ 46 6WZ H13 H13 H 0 1 N N N 17.673 -2.198 -9.556 -2.029 0.044 1.502 H13 6WZ 47 6WZ H14 H14 H 0 1 N N N 17.160 -3.003 -7.249 -1.938 2.385 -0.449 H14 6WZ 48 6WZ H15 H15 H 0 1 N N N 15.999 -1.757 -7.820 -2.070 2.462 1.325 H15 6WZ 49 6WZ H16 H16 H 0 1 N N N 15.521 -3.488 -7.800 -0.562 1.895 0.568 H16 6WZ 50 6WZ H17 H17 H 0 1 N N N 14.447 -5.817 -10.386 -3.753 -1.430 -1.788 H17 6WZ 51 6WZ H18 H18 H 0 1 N N N 15.562 -5.177 -11.641 -3.829 -2.809 -0.659 H18 6WZ 52 6WZ H19 H19 H 0 1 N N N 16.054 -5.455 -8.637 -5.248 -0.846 0.060 H19 6WZ 53 6WZ H20 H20 H 0 1 N N N 16.914 -6.288 -9.976 -4.006 -1.297 1.253 H20 6WZ 54 6WZ H22 H22 H 0 1 N N N 18.346 -3.332 -11.328 -4.557 0.919 2.003 H22 6WZ 55 6WZ H23 H23 H 0 1 N N N 17.816 -5.025 -11.611 -3.752 2.296 1.213 H23 6WZ 56 # 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 6WZ FAE CAX SING N N 1 6WZ FAH CBH SING N N 2 6WZ CAX CAL DOUB Y N 3 6WZ CAX CAY SING Y N 4 6WZ CAL CAK SING Y N 5 6WZ CAT CBH SING N N 6 6WZ CAT NBF SING N N 7 6WZ CBH FAF SING N N 8 6WZ CBH FAG SING N N 9 6WZ CAP NBE SING N N 10 6WZ CAP CAQ SING N N 11 6WZ CAS NBE SING N N 12 6WZ CAS CBD SING N N 13 6WZ NBE CAV SING N N 14 6WZ CAV CAY SING N N 15 6WZ CAV OAB DOUB N N 16 6WZ CAY CAO DOUB Y N 17 6WZ CAK CAW DOUB Y N 18 6WZ CAQ NBF SING N N 19 6WZ NBF CBD SING N N 20 6WZ CBD CAA SING N N 21 6WZ CAO CAW SING Y N 22 6WZ CAW CAR SING N N 23 6WZ CAJ CAN SING Y N 24 6WZ CAJ CAI DOUB Y N 25 6WZ CAN CBC DOUB Y N 26 6WZ CAI CAM SING Y N 27 6WZ CAR NBG SING N N 28 6WZ CBC NBG SING N N 29 6WZ CBC CBB SING Y N 30 6WZ NBG CBA SING N N 31 6WZ CAM CBB DOUB Y N 32 6WZ CBB CAZ SING N N 33 6WZ CBA OAD DOUB N N 34 6WZ CBA NAU SING N N 35 6WZ CAZ NAU SING N N 36 6WZ CAZ OAC DOUB N N 37 6WZ NAU H1 SING N N 38 6WZ CAM H2 SING N N 39 6WZ CAI H3 SING N N 40 6WZ CAJ H4 SING N N 41 6WZ CAN H5 SING N N 42 6WZ CAR H6 SING N N 43 6WZ CAR H7 SING N N 44 6WZ CAO H8 SING N N 45 6WZ CAK H9 SING N N 46 6WZ CAL H10 SING N N 47 6WZ CAS H11 SING N N 48 6WZ CAS H12 SING N N 49 6WZ CBD H13 SING N N 50 6WZ CAA H14 SING N N 51 6WZ CAA H15 SING N N 52 6WZ CAA H16 SING N N 53 6WZ CAP H17 SING N N 54 6WZ CAP H18 SING N N 55 6WZ CAQ H19 SING N N 56 6WZ CAQ H20 SING N N 57 6WZ CAT H22 SING N N 58 6WZ CAT H23 SING N N 59 # 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 6WZ InChI InChI 1.03 "InChI=1S/C23H22F4N4O3/c1-14-11-29(8-9-30(14)13-23(25,26)27)21(33)17-10-15(6-7-18(17)24)12-31-19-5-3-2-4-16(19)20(32)28-22(31)34/h2-7,10,14H,8-9,11-13H2,1H3,(H,28,32,34)/t14-/m1/s1" 6WZ InChIKey InChI 1.03 WJSBPAZKQYZPAE-CQSZACIVSA-N 6WZ SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(CCN1CC(F)(F)F)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F" 6WZ SMILES CACTVS 3.385 "C[CH]1CN(CCN1CC(F)(F)F)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F" 6WZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@@H]1CN(CCN1CC(F)(F)F)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O" 6WZ SMILES "OpenEye OEToolkits" 2.0.5 "CC1CN(CCN1CC(F)(F)F)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O" # 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 6WZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-[[4-fluoranyl-3-[(3~{R})-3-methyl-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 6WZ "Create component" 2016-07-12 PDBJ 6WZ "Initial release" 2016-11-30 RCSB #