data_87U # _chem_comp.id 87U _chem_comp.name "(3Z,6Z)-3-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]-6-[[3-(4-fluorophenyl)carbonylphenyl]methylidene]piperazine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H23 F N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-15 _chem_comp.pdbx_modified_date 2017-10-13 _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 458.484 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 87U _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 5XHC _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 87U CAA C1 C 0 1 N N N -13.014 67.379 -42.289 8.963 1.511 -0.014 CAA 87U 1 87U CAB C2 C 0 1 N N N -14.703 68.742 -43.460 7.183 1.379 1.735 CAB 87U 2 87U CAC C3 C 0 1 N N N -14.548 68.876 -40.961 6.814 2.746 -0.324 CAC 87U 3 87U CAH C4 C 0 1 N N N -18.026 63.951 -35.338 -0.462 -1.657 -0.067 CAH 87U 4 87U CAI C5 C 0 1 N N N -15.091 65.979 -39.758 4.459 0.584 0.169 CAI 87U 5 87U CAJ C6 C 0 1 Y N N -18.059 65.904 -32.186 -2.595 1.426 -0.273 CAJ 87U 6 87U CAK C7 C 0 1 Y N N -16.901 65.291 -42.620 6.703 -1.537 -1.634 CAK 87U 7 87U CAL C8 C 0 1 Y N N -18.032 65.670 -33.565 -1.493 0.595 -0.302 CAL 87U 8 87U CAM C9 C 0 1 Y N N -18.085 64.861 -31.260 -3.844 0.918 0.021 CAM 87U 9 87U CAN C10 C 0 1 Y N N -17.956 61.780 -27.190 -7.617 1.350 -1.260 CAN 87U 10 87U CAO C11 C 0 1 Y N N -16.129 63.248 -27.754 -8.900 0.201 0.418 CAO 87U 11 87U CAP C12 C 0 1 Y N N -18.349 61.755 -28.525 -6.484 0.670 -0.870 CAP 87U 12 87U CAQ C13 C 0 1 Y N N -16.519 63.215 -29.093 -7.773 -0.481 0.821 CAQ 87U 13 87U CAR C14 C 0 1 Y N N -18.046 63.326 -33.067 -2.898 -1.292 0.263 CAR 87U 14 87U CAW C15 C 0 1 N N N -18.095 62.399 -30.826 -5.344 -0.987 0.600 CAW 87U 15 87U CAX C16 C 0 1 Y N N -16.849 62.525 -26.809 -8.824 1.120 -0.617 CAX 87U 16 87U CAY C17 C 0 1 Y N N -18.007 64.353 -34.005 -1.637 -0.772 -0.034 CAY 87U 17 87U CAZ C18 C 0 1 Y N N -15.637 65.957 -40.995 5.530 -0.092 -0.469 CAZ 87U 18 87U NAS N1 N 0 1 Y N N -16.554 65.063 -41.356 5.453 -1.250 -1.218 NAS 87U 19 87U NAT N2 N 0 1 Y N N -16.200 66.326 -43.058 7.531 -0.632 -1.180 NAT 87U 20 87U NAU N3 N 0 1 N N N -16.142 65.301 -36.202 0.887 0.115 0.789 NAU 87U 21 87U NAV N4 N 0 1 N N N -16.926 64.672 -38.793 3.177 -1.437 0.152 NAV 87U 22 87U OAD O1 O 0 1 N N N -18.509 61.314 -31.238 -5.449 -2.035 1.206 OAD 87U 23 87U OAE O2 O 0 1 N N N -18.629 63.459 -37.971 1.850 -3.205 -0.108 OAE 87U 24 87U OAF O3 O 0 1 N N N -14.426 66.521 -37.053 2.238 1.806 1.310 OAF 87U 25 87U CBA C19 C 0 1 Y N N -17.650 62.483 -29.495 -6.554 -0.254 0.177 CBA 87U 26 87U CBB C20 C 0 1 Y N N -18.072 63.530 -31.682 -4.005 -0.446 0.285 CBB 87U 27 87U CBC C21 C 0 1 Y N N -15.419 66.750 -42.057 6.862 0.271 -0.460 CBC 87U 28 87U CBD C22 C 0 1 N N N -17.654 64.168 -37.707 1.958 -2.010 0.093 CBD 87U 29 87U CBE C23 C 0 1 N N N -15.403 65.812 -37.304 2.109 0.683 0.857 CBE 87U 30 87U CBF C24 C 0 1 N N N -17.272 64.481 -36.390 0.758 -1.176 0.270 CBF 87U 31 87U CBG C25 C 0 1 N N N -15.790 65.504 -38.625 3.280 -0.060 0.383 CBG 87U 32 87U CBH C26 C 0 1 N N N -14.432 67.942 -42.178 7.453 1.472 0.231 CBH 87U 33 87U FAG F1 F 0 1 N N N -16.524 62.552 -25.626 -9.930 1.795 -1.000 FAG 87U 34 87U H1 H1 H 0 1 N N N -12.779 66.796 -41.386 9.419 0.603 0.381 H1 87U 35 87U H2 H2 H 0 1 N N N -12.946 66.728 -43.173 9.155 1.577 -1.085 H2 87U 36 87U H3 H3 H 0 1 N N N -12.297 68.208 -42.387 9.391 2.380 0.486 H3 87U 37 87U H4 H4 H 0 1 N N N -15.717 69.166 -43.421 7.611 2.248 2.235 H4 87U 38 87U H5 H5 H 0 1 N N N -13.968 69.556 -43.546 6.108 1.352 1.910 H5 87U 39 87U H6 H6 H 0 1 N N N -14.617 68.077 -44.332 7.639 0.472 2.130 H6 87U 40 87U H7 H7 H 0 1 N N N -14.354 68.306 -40.041 7.006 2.812 -1.395 H7 87U 41 87U H8 H8 H 0 1 N N N -13.812 69.688 -41.051 5.738 2.719 -0.149 H8 87U 42 87U H9 H9 H 0 1 N N N -15.561 69.302 -40.922 7.241 3.615 0.176 H9 87U 43 87U H10 H10 H 0 1 N N N -18.696 63.141 -35.587 -0.573 -2.691 -0.359 H10 87U 44 87U H12 H12 H 0 1 N N N -14.092 66.371 -39.632 4.580 1.609 0.486 H12 87U 45 87U H14 H14 H 0 1 N N N -18.060 66.923 -31.828 -2.477 2.480 -0.475 H14 87U 46 87U H15 H15 H 0 1 N N N -17.627 64.730 -43.189 6.979 -2.386 -2.242 H15 87U 47 87U H16 H16 H 0 1 N N N -18.031 66.490 -34.268 -0.518 0.999 -0.532 H16 87U 48 87U H17 H17 H 0 1 N N N -18.116 65.086 -30.204 -4.701 1.576 0.047 H17 87U 49 87U H18 H18 H 0 1 N N N -18.512 61.221 -26.452 -7.564 2.068 -2.066 H18 87U 50 87U H19 H19 H 0 1 N N N -15.272 63.832 -27.453 -9.842 0.026 0.916 H19 87U 51 87U H20 H20 H 0 1 N N N -19.206 61.165 -28.817 -5.545 0.849 -1.372 H20 87U 52 87U H21 H21 H 0 1 N N N -15.945 63.758 -29.829 -7.833 -1.197 1.628 H21 87U 53 87U H22 H22 H 0 1 N N N -18.057 62.309 -33.430 -3.016 -2.346 0.466 H22 87U 54 87U H23 H23 H 0 1 N N N -16.922 64.339 -40.773 4.650 -1.760 -1.409 H23 87U 55 87U H11 H11 H 0 1 N N N -15.853 65.529 -35.272 0.105 0.597 1.101 H11 87U 56 87U H13 H13 H 0 1 N N N -17.218 64.436 -39.720 3.976 -1.975 0.038 H13 87U 57 # 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 87U CAB CBH SING N N 1 87U NAT CAK DOUB Y N 2 87U NAT CBC SING Y N 3 87U CAK NAS SING Y N 4 87U CAA CBH SING N N 5 87U CBH CBC SING N N 6 87U CBH CAC SING N N 7 87U CBC CAZ DOUB Y N 8 87U NAS CAZ SING Y N 9 87U CAZ CAI SING N N 10 87U CAI CBG DOUB N Z 11 87U NAV CBG SING N N 12 87U NAV CBD SING N N 13 87U CBG CBE SING N N 14 87U OAE CBD DOUB N N 15 87U CBD CBF SING N N 16 87U CBE OAF DOUB N N 17 87U CBE NAU SING N N 18 87U CBF NAU SING N N 19 87U CBF CAH DOUB N Z 20 87U CAH CAY SING N N 21 87U CAY CAL DOUB Y N 22 87U CAY CAR SING Y N 23 87U CAL CAJ SING Y N 24 87U CAR CBB DOUB Y N 25 87U CAJ CAM DOUB Y N 26 87U CBB CAM SING Y N 27 87U CBB CAW SING N N 28 87U OAD CAW DOUB N N 29 87U CAW CBA SING N N 30 87U CBA CAQ DOUB Y N 31 87U CBA CAP SING Y N 32 87U CAQ CAO SING Y N 33 87U CAP CAN DOUB Y N 34 87U CAO CAX DOUB Y N 35 87U CAN CAX SING Y N 36 87U CAX FAG SING N N 37 87U CAA H1 SING N N 38 87U CAA H2 SING N N 39 87U CAA H3 SING N N 40 87U CAB H4 SING N N 41 87U CAB H5 SING N N 42 87U CAB H6 SING N N 43 87U CAC H7 SING N N 44 87U CAC H8 SING N N 45 87U CAC H9 SING N N 46 87U CAH H10 SING N N 47 87U CAI H12 SING N N 48 87U CAJ H14 SING N N 49 87U CAK H15 SING N N 50 87U CAL H16 SING N N 51 87U CAM H17 SING N N 52 87U CAN H18 SING N N 53 87U CAO H19 SING N N 54 87U CAP H20 SING N N 55 87U CAQ H21 SING N N 56 87U CAR H22 SING N N 57 87U NAS H23 SING N N 58 87U NAU H11 SING N N 59 87U NAV H13 SING N N 60 # 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 87U InChI InChI 1.03 "InChI=1S/C26H23FN4O3/c1-26(2,3)23-19(28-14-29-23)13-21-25(34)30-20(24(33)31-21)12-15-5-4-6-17(11-15)22(32)16-7-9-18(27)10-8-16/h4-14H,1-3H3,(H,28,29)(H,30,34)(H,31,33)/b20-12-,21-13-" 87U InChIKey InChI 1.03 PPBYGOIXJTYVGU-FDYZEBBJSA-N 87U SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1nc[nH]c1\C=C2/NC(=O)C(/NC2=O)=C/c3cccc(c3)C(=O)c4ccc(F)cc4" 87U SMILES CACTVS 3.385 "CC(C)(C)c1nc[nH]c1C=C2NC(=O)C(NC2=O)=Cc3cccc(c3)C(=O)c4ccc(F)cc4" 87U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1c([nH]cn1)/C=C\2/C(=O)N/C(=C\c3cccc(c3)C(=O)c4ccc(cc4)F)/C(=O)N2" 87U SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1c([nH]cn1)C=C2C(=O)NC(=Cc3cccc(c3)C(=O)c4ccc(cc4)F)C(=O)N2" # 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 87U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{Z},6~{Z})-3-[(4-~{tert}-butyl-1~{H}-imidazol-5-yl)methylidene]-6-[[3-(4-fluorophenyl)carbonylphenyl]methylidene]piperazine-2,5-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 87U "Create component" 2017-05-15 PDBJ 87U "Initial release" 2017-10-18 RCSB #