data_PO7 # _chem_comp.id PO7 _chem_comp.name "(6Z)-3-[[2,5-bis(fluoranyl)phenyl]methylidene]-6-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 F2 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-16 _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 372.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PO7 _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 5XI7 _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 PO7 FAG F1 F 0 1 N N N -18.845 3.529 28.676 5.448 -2.041 -0.605 FAG PO7 1 PO7 CAS C1 C 0 1 Y N N -18.181 4.667 28.855 5.190 -0.783 -0.185 CAS PO7 2 PO7 CAK C2 C 0 1 Y N N -18.369 5.306 30.081 6.216 0.137 -0.083 CAK PO7 3 PO7 CAJ C3 C 0 1 Y N N -17.714 6.502 30.354 5.954 1.426 0.347 CAJ PO7 4 PO7 CAR C4 C 0 1 Y N N -16.874 7.049 29.389 4.662 1.805 0.678 CAR PO7 5 PO7 FAF F2 F 0 1 N N N -16.275 8.077 29.588 4.417 3.066 1.097 FAF PO7 6 PO7 CAM C5 C 0 1 Y N N -16.691 6.423 28.171 3.626 0.898 0.581 CAM PO7 7 PO7 CAT C6 C 0 1 Y N N -17.329 5.211 27.866 3.881 -0.406 0.142 CAT PO7 8 PO7 CAH C7 C 0 1 N N N -17.133 4.575 26.619 2.783 -1.378 0.036 CAH PO7 9 PO7 CAY C8 C 0 1 N N N -16.121 4.970 25.712 1.541 -0.961 -0.307 CAY PO7 10 PO7 CAW C9 C 0 1 N N N -16.381 5.053 24.339 0.411 -1.903 -0.284 CAW PO7 11 PO7 OAD O1 O 0 1 N N N -17.487 4.791 23.872 0.612 -3.101 -0.220 OAD PO7 12 PO7 NAQ N1 N 0 1 N N N -15.368 5.454 23.440 -0.851 -1.426 -0.334 NAQ PO7 13 PO7 NAP N2 N 0 1 N N N -14.808 5.286 26.146 1.321 0.368 -0.679 NAP PO7 14 PO7 CAX C10 C 0 1 N N N -13.805 5.707 25.249 0.058 0.841 -0.740 CAX PO7 15 PO7 OAE O2 O 0 1 N N N -12.708 5.955 25.739 -0.149 1.997 -1.062 OAE PO7 16 PO7 CAZ C11 C 0 1 N N N -14.059 5.799 23.863 -1.062 -0.044 -0.405 CAZ PO7 17 PO7 CAI C12 C 0 1 N N N -13.072 6.207 22.926 -2.297 0.473 -0.169 CAI PO7 18 PO7 CAU C13 C 0 1 Y N N -13.373 6.542 21.645 -3.324 -0.354 0.354 CAU PO7 19 PO7 NAN N3 N 0 1 Y N N -14.454 6.075 21.025 -3.167 -1.572 0.986 NAN PO7 20 PO7 CAL C14 C 0 1 Y N N -14.475 6.566 19.790 -4.400 -2.007 1.319 CAL PO7 21 PO7 NAO N4 N 0 1 Y N N -13.409 7.334 19.622 -5.290 -1.132 0.928 NAO PO7 22 PO7 CAV C15 C 0 1 Y N N -12.715 7.329 20.761 -4.681 -0.101 0.338 CAV PO7 23 PO7 CBA C16 C 0 1 N N N -11.393 8.131 20.943 -5.354 1.113 -0.247 CBA PO7 24 PO7 CAB C17 C 0 1 N N N -11.149 9.064 19.748 -5.024 1.210 -1.738 CAB PO7 25 PO7 CAC C18 C 0 1 N N N -10.204 7.171 21.002 -6.868 0.994 -0.067 CAC PO7 26 PO7 CAA C19 C 0 1 N N N -11.446 8.996 22.213 -4.852 2.369 0.468 CAA PO7 27 PO7 H1 H1 H 0 1 N N N -19.025 4.871 30.820 7.225 -0.151 -0.339 H1 PO7 28 PO7 H2 H2 H 0 1 N N N -17.855 6.999 31.302 6.760 2.140 0.424 H2 PO7 29 PO7 H3 H3 H 0 1 N N N -16.042 6.877 27.437 2.620 1.195 0.840 H3 PO7 30 PO7 H4 H4 H 0 1 N N N -17.781 3.755 26.348 2.968 -2.424 0.231 H4 PO7 31 PO7 H6 H6 H 0 1 N N N -15.583 5.496 22.464 -1.605 -2.036 -0.322 H6 PO7 32 PO7 H7 H7 H 0 1 N N N -12.041 6.253 23.245 -2.497 1.513 -0.380 H7 PO7 33 PO7 H8 H8 H 0 1 N N N -15.135 5.459 21.421 -2.329 -2.028 1.159 H8 PO7 34 PO7 H9 H9 H 0 1 N N N -15.235 6.371 19.047 -4.618 -2.934 1.827 H9 PO7 35 PO7 H11 H11 H 0 1 N N N -10.211 9.618 19.900 -5.381 0.315 -2.248 H11 PO7 36 PO7 H12 H12 H 0 1 N N N -11.077 8.468 18.826 -5.510 2.088 -2.162 H12 PO7 37 PO7 H13 H13 H 0 1 N N N -11.984 9.774 19.661 -3.945 1.294 -1.867 H13 PO7 38 PO7 H14 H14 H 0 1 N N N -10.333 6.478 21.847 -7.103 0.926 0.995 H14 PO7 39 PO7 H15 H15 H 0 1 N N N -10.148 6.599 20.064 -7.355 1.873 -0.491 H15 PO7 40 PO7 H16 H16 H 0 1 N N N -9.276 7.745 21.137 -7.226 0.100 -0.576 H16 PO7 41 PO7 H17 H17 H 0 1 N N N -11.620 8.353 23.088 -3.773 2.454 0.339 H17 PO7 42 PO7 H18 H18 H 0 1 N N N -10.491 9.529 22.334 -5.339 3.248 0.044 H18 PO7 43 PO7 H19 H19 H 0 1 N N N -12.264 9.726 22.126 -5.087 2.301 1.530 H19 PO7 44 PO7 H5 H5 H 0 1 N N N -14.587 5.208 27.118 2.070 0.947 -0.892 H5 PO7 45 # 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 PO7 NAO CAL DOUB Y N 1 PO7 NAO CAV SING Y N 2 PO7 CAB CBA SING N N 3 PO7 CAL NAN SING Y N 4 PO7 CAV CBA SING N N 5 PO7 CAV CAU DOUB Y N 6 PO7 CBA CAC SING N N 7 PO7 CBA CAA SING N N 8 PO7 NAN CAU SING Y N 9 PO7 CAU CAI SING N N 10 PO7 CAI CAZ DOUB N Z 11 PO7 NAQ CAZ SING N N 12 PO7 NAQ CAW SING N N 13 PO7 CAZ CAX SING N N 14 PO7 OAD CAW DOUB N N 15 PO7 CAW CAY SING N N 16 PO7 CAX OAE DOUB N N 17 PO7 CAX NAP SING N N 18 PO7 CAY NAP SING N N 19 PO7 CAY CAH DOUB N Z 20 PO7 CAH CAT SING N N 21 PO7 CAT CAM DOUB Y N 22 PO7 CAT CAS SING Y N 23 PO7 CAM CAR SING Y N 24 PO7 FAG CAS SING N N 25 PO7 CAS CAK DOUB Y N 26 PO7 CAR FAF SING N N 27 PO7 CAR CAJ DOUB Y N 28 PO7 CAK CAJ SING Y N 29 PO7 CAK H1 SING N N 30 PO7 CAJ H2 SING N N 31 PO7 CAM H3 SING N N 32 PO7 CAH H4 SING N N 33 PO7 NAQ H6 SING N N 34 PO7 CAI H7 SING N N 35 PO7 NAN H8 SING N N 36 PO7 CAL H9 SING N N 37 PO7 CAB H11 SING N N 38 PO7 CAB H12 SING N N 39 PO7 CAB H13 SING N N 40 PO7 CAC H14 SING N N 41 PO7 CAC H15 SING N N 42 PO7 CAC H16 SING N N 43 PO7 CAA H17 SING N N 44 PO7 CAA H18 SING N N 45 PO7 CAA H19 SING N N 46 PO7 NAP H5 SING N N 47 # 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 PO7 InChI InChI 1.03 "InChI=1S/C19H18F2N4O2/c1-19(2,3)16-13(22-9-23-16)8-15-18(27)24-14(17(26)25-15)7-10-6-11(20)4-5-12(10)21/h4-9H,1-3H3,(H,22,23)(H,24,27)(H,25,26)/b14-7?,15-8-" PO7 InChIKey InChI 1.03 YRMXYQDFDXFFPU-QEJIEUBGSA-N PO7 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1nc[nH]c1\C=C2/NC(=O)\C(NC2=O)=C\c3cc(F)ccc3F" PO7 SMILES CACTVS 3.385 "CC(C)(C)c1nc[nH]c1C=C2NC(=O)C(NC2=O)=Cc3cc(F)ccc3F" PO7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1c([nH]cn1)/C=C\2/C(=O)NC(=Cc3cc(ccc3F)F)C(=O)N2" PO7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1c([nH]cn1)C=C2C(=O)NC(=Cc3cc(ccc3F)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 PO7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(6~{Z})-3-[[2,5-bis(fluoranyl)phenyl]methylidene]-6-[(4-~{tert}-butyl-1~{H}-imidazol-5-yl)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 PO7 "Create component" 2017-05-16 PDBJ PO7 "Initial release" 2017-10-18 RCSB #