data_6WY # _chem_comp.id 6WY _chem_comp.name "1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 F N4 O4" _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 2016-12-16 _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 424.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6WY _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 5KPO _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 6WY OAE O1 O 0 1 N N N -11.960 -4.845 5.428 1.502 2.427 -0.255 OAE 6WY 1 6WY CAZ C1 C 0 1 N N N -10.943 -4.213 5.722 2.572 1.852 -0.226 CAZ 6WY 2 6WY NAS N1 N 0 1 N N N -10.624 -3.117 4.921 3.545 2.264 -1.055 NAS 6WY 3 6WY CAY C2 C 0 1 N N N -9.499 -2.352 5.177 4.755 1.664 -1.068 CAY 6WY 4 6WY OAD O2 O 0 1 N N N -9.265 -1.399 4.427 5.631 2.043 -1.822 OAD 6WY 5 6WY CBA C3 C 0 1 Y N N -8.689 -2.700 6.264 4.987 0.539 -0.144 CBA 6WY 6 6WY CAK C4 C 0 1 Y N N -7.543 -1.943 6.553 6.207 -0.131 -0.098 CAK 6WY 7 6WY CAG C5 C 0 1 Y N N -6.719 -2.276 7.627 6.374 -1.178 0.784 CAG 6WY 8 6WY CAH C6 C 0 1 Y N N -7.044 -3.368 8.417 5.337 -1.564 1.619 CAH 6WY 9 6WY CAL C7 C 0 1 Y N N -8.187 -4.124 8.147 4.122 -0.908 1.583 CAL 6WY 10 6WY CBB C8 C 0 1 Y N N -9.038 -3.819 7.064 3.936 0.147 0.703 CBB 6WY 11 6WY NBE N2 N 0 1 N N N -10.168 -4.554 6.784 2.734 0.836 0.638 NBE 6WY 12 6WY CAR C9 C 0 1 N N N -10.595 -5.744 7.576 1.627 0.448 1.516 CAR 6WY 13 6WY CAV C10 C 0 1 Y N N -11.391 -5.396 8.715 0.785 -0.597 0.831 CAV 6WY 14 6WY CAM C11 C 0 1 Y N N -12.388 -4.399 8.698 -0.276 -0.213 0.037 CAM 6WY 15 6WY CAI C12 C 0 1 Y N N -11.215 -6.114 9.907 1.081 -1.939 0.995 CAI 6WY 16 6WY CAJ C13 C 0 1 Y N N -11.983 -5.831 11.035 0.315 -2.906 0.371 CAJ 6WY 17 6WY CAW C14 C 0 1 Y N N -12.953 -4.836 11.003 -0.755 -2.536 -0.424 CAW 6WY 18 6WY FAF F1 F 0 1 N N N -13.677 -4.573 12.084 -1.503 -3.481 -1.035 FAF 6WY 19 6WY CAX C15 C 0 1 Y N N -13.168 -4.120 9.829 -1.056 -1.182 -0.598 CAX 6WY 20 6WY CAU C16 C 0 1 N N N -14.121 -3.094 9.790 -2.193 -0.777 -1.450 CAU 6WY 21 6WY OAC O3 O 0 1 N N N -13.680 -1.943 9.845 -2.305 -1.234 -2.571 OAC 6WY 22 6WY N N3 N 0 1 N N N -15.459 -3.324 9.712 -3.106 0.097 -0.984 N 6WY 23 6WY CAP C17 C 0 1 N N N -16.102 -4.666 9.666 -4.300 0.451 -1.771 CAP 6WY 24 6WY CAO C18 C 0 1 N N N -17.285 -4.659 10.599 -5.538 0.030 -0.977 CAO 6WY 25 6WY CA C19 C 0 1 N N N -16.325 -2.141 9.674 -2.955 0.732 0.334 CA 6WY 26 6WY C C20 C 0 1 N N N -17.702 -2.465 9.579 -4.289 0.734 1.030 C 6WY 27 6WY O O4 O 0 1 N N N -18.471 -1.616 9.111 -4.325 1.000 2.212 O 6WY 28 6WY NBC N4 N 0 1 N N N -18.223 -3.642 10.023 -5.431 0.457 0.411 NBC 6WY 29 6WY CAN C21 C 0 1 N N N -19.684 -3.839 9.877 -6.671 0.588 1.180 CAN 6WY 30 6WY CAA C22 C 0 1 N N N -20.229 -4.969 10.760 -7.213 2.012 1.035 CAA 6WY 31 6WY H1 H1 H 0 1 N N N -11.216 -2.880 4.151 3.375 3.006 -1.656 H1 6WY 32 6WY H2 H2 H 0 1 N N N -7.296 -1.092 5.936 7.016 0.167 -0.748 H2 6WY 33 6WY H3 H3 H 0 1 N N N -5.837 -1.690 7.841 7.318 -1.701 0.824 H3 6WY 34 6WY H4 H4 H 0 1 N N N -6.408 -3.636 9.248 5.480 -2.386 2.305 H4 6WY 35 6WY H5 H5 H 0 1 N N N -8.425 -4.963 8.783 3.320 -1.216 2.237 H5 6WY 36 6WY H6 H6 H 0 1 N N N -11.184 -6.407 6.925 2.026 0.041 2.445 H6 6WY 37 6WY H7 H7 H 0 1 N N N -9.697 -6.275 7.924 1.014 1.322 1.736 H7 6WY 38 6WY H8 H8 H 0 1 N N N -12.555 -3.836 7.791 -0.502 0.835 -0.093 H8 6WY 39 6WY H9 H9 H 0 1 N N N -10.473 -6.898 9.951 1.916 -2.233 1.614 H9 6WY 40 6WY H10 H10 H 0 1 N N N -11.823 -6.391 11.944 0.552 -3.951 0.504 H10 6WY 41 6WY H11 H11 H 0 1 N N N -16.438 -4.882 8.641 -4.321 1.527 -1.942 H11 6WY 42 6WY H12 H12 H 0 1 N N N -15.382 -5.434 9.985 -4.279 -0.074 -2.726 H12 6WY 43 6WY H13 H13 H 0 1 N N N -17.760 -5.651 10.629 -6.422 0.482 -1.425 H13 6WY 44 6WY H14 H14 H 0 1 N N N -16.976 -4.369 11.614 -5.634 -1.056 -1.011 H14 6WY 45 6WY H15 H15 H 0 1 N N N -16.047 -1.531 8.802 -2.234 0.171 0.929 H15 6WY 46 6WY H16 H16 H 0 1 N N N -16.164 -1.559 10.594 -2.606 1.757 0.208 H16 6WY 47 6WY H17 H17 H 0 1 N N N -20.193 -2.903 10.152 -7.409 -0.121 0.804 H17 6WY 48 6WY H18 H18 H 0 1 N N N -19.902 -4.080 8.826 -6.471 0.382 2.231 H18 6WY 49 6WY H19 H19 H 0 1 N N N -21.314 -5.064 10.606 -6.476 2.721 1.410 H19 6WY 50 6WY H20 H20 H 0 1 N N N -19.736 -5.915 10.491 -7.414 2.218 -0.017 H20 6WY 51 6WY H21 H21 H 0 1 N N N -20.027 -4.738 11.816 -8.136 2.109 1.607 H21 6WY 52 # 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 6WY OAD CAY DOUB N N 1 6WY NAS CAY SING N N 2 6WY NAS CAZ SING N N 3 6WY CAY CBA SING N N 4 6WY OAE CAZ DOUB N N 5 6WY CAZ NBE SING N N 6 6WY CBA CAK DOUB Y N 7 6WY CBA CBB SING Y N 8 6WY CAK CAG SING Y N 9 6WY NBE CBB SING N N 10 6WY NBE CAR SING N N 11 6WY CBB CAL DOUB Y N 12 6WY CAR CAV SING N N 13 6WY CAG CAH DOUB Y N 14 6WY CAL CAH SING Y N 15 6WY CAM CAV SING Y N 16 6WY CAM CAX DOUB Y N 17 6WY CAV CAI DOUB Y N 18 6WY O C DOUB N N 19 6WY C CA SING N N 20 6WY C NBC SING N N 21 6WY CAP N SING N N 22 6WY CAP CAO SING N N 23 6WY CA N SING N N 24 6WY N CAU SING N N 25 6WY CAU CAX SING N N 26 6WY CAU OAC DOUB N N 27 6WY CAX CAW SING Y N 28 6WY CAN NBC SING N N 29 6WY CAN CAA SING N N 30 6WY CAI CAJ SING Y N 31 6WY NBC CAO SING N N 32 6WY CAW CAJ DOUB Y N 33 6WY CAW FAF SING N N 34 6WY NAS H1 SING N N 35 6WY CAK H2 SING N N 36 6WY CAG H3 SING N N 37 6WY CAH H4 SING N N 38 6WY CAL H5 SING N N 39 6WY CAR H6 SING N N 40 6WY CAR H7 SING N N 41 6WY CAM H8 SING N N 42 6WY CAI H9 SING N N 43 6WY CAJ H10 SING N N 44 6WY CAP H11 SING N N 45 6WY CAP H12 SING N N 46 6WY CAO H13 SING N N 47 6WY CAO H14 SING N N 48 6WY CA H15 SING N N 49 6WY CA H16 SING N N 50 6WY CAN H17 SING N N 51 6WY CAN H18 SING N N 52 6WY CAA H19 SING N N 53 6WY CAA H20 SING N N 54 6WY CAA H21 SING N N 55 # 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 6WY InChI InChI 1.03 "InChI=1S/C22H21FN4O4/c1-2-25-9-10-26(13-19(25)28)21(30)16-11-14(7-8-17(16)23)12-27-18-6-4-3-5-15(18)20(29)24-22(27)31/h3-8,11H,2,9-10,12-13H2,1H3,(H,24,29,31)" 6WY InChIKey InChI 1.03 LGFTWORQFUMEPZ-UHFFFAOYSA-N 6WY SMILES_CANONICAL CACTVS 3.385 "CCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F" 6WY SMILES CACTVS 3.385 "CCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F" 6WY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCN1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O" 6WY SMILES "OpenEye OEToolkits" 2.0.5 "CCN1CCN(CC1=O)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 6WY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-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 6WY "Create component" 2016-07-12 PDBJ 6WY "Initial release" 2016-12-21 RCSB #