data_8WR # _chem_comp.id 8WR _chem_comp.name "(3Z,6Z)-3-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]-6-[[3-(phenylcarbonyl)phenyl]methylidene]piperazine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-19 _chem_comp.pdbx_modified_date 2017-11-10 _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 440.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8WR _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 5YL4 _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 8WR CAA C1 C 0 1 N N N -12.687 -66.945 41.942 -4.939 3.249 -0.284 CAA 8WR 1 8WR CAB C2 C 0 1 N N N -14.487 -68.556 41.158 -5.595 2.092 1.832 CAB 8WR 2 8WR CAC C3 C 0 1 N N N -14.162 -68.122 43.579 -7.330 2.647 0.122 CAC 8WR 3 8WR CAH C4 C 0 1 N N N -18.455 -64.061 35.341 0.863 -2.979 -0.005 CAH 8WR 4 8WR CAI C5 C 0 1 N N N -15.217 -65.672 39.632 -3.240 0.541 0.243 CAI 8WR 5 8WR CAJ C6 C 0 1 Y N N -17.743 -65.768 32.083 4.609 -2.791 0.152 CAJ 8WR 6 8WR CAK C7 C 0 1 Y N N -16.463 -64.743 42.801 -6.024 -0.941 -1.440 CAK 8WR 7 8WR CAL C8 C 0 1 Y N N -17.897 -65.563 33.446 3.323 -3.288 0.204 CAL 8WR 8 8WR CAM C9 C 0 1 Y N N -17.857 -64.706 31.194 4.832 -1.463 -0.157 CAM 8WR 9 8WR CAN C10 C 0 1 Y N N -16.148 -62.922 27.660 6.891 3.199 -0.639 CAN 8WR 10 8WR CAO C11 C 0 1 Y N N -18.084 -61.626 27.045 7.226 1.513 1.036 CAO 8WR 11 8WR CAP C12 C 0 1 Y N N -16.561 -62.914 28.987 5.705 2.603 -1.013 CAP 8WR 12 8WR CAQ C13 C 0 1 Y N N -18.502 -61.619 28.369 6.036 0.912 0.680 CAQ 8WR 13 8WR CAR C14 C 0 1 Y N N -18.291 -63.223 33.036 2.453 -1.107 -0.379 CAR 8WR 14 8WR CAW C15 C 0 1 N N N -18.218 -62.258 30.746 3.997 0.809 -0.747 CAW 8WR 15 8WR CAX C16 C 0 1 Y N N -16.913 -62.285 26.687 7.651 2.656 0.382 CAX 8WR 16 8WR CAY C17 C 0 1 Y N N -18.189 -64.287 33.939 2.234 -2.448 -0.061 CAY 8WR 17 8WR CAZ C18 C 0 1 Y N N -15.572 -65.542 41.037 -4.471 0.164 -0.350 CAZ 8WR 18 8WR NAS N1 N 0 1 Y N N -16.444 -64.590 41.522 -4.731 -0.991 -1.061 NAS 8WR 19 8WR NAT N2 N 0 1 Y N N -15.652 -65.752 43.177 -6.562 0.168 -1.004 NAT 8WR 20 8WR NAU N3 N 0 1 N N N -16.366 -64.941 36.165 0.087 -0.869 0.796 NAU 8WR 21 8WR NAV N4 N 0 1 N N N -17.173 -64.558 38.777 -2.566 -1.753 0.305 NAV 8WR 22 8WR OAD O1 O 0 1 N N N -18.723 -61.225 31.157 3.151 1.448 -1.342 OAD 8WR 23 8WR OAE O2 O 0 1 N N N -19.049 -63.615 38.112 -1.786 -3.830 0.103 OAE 8WR 24 8WR OAF O3 O 0 1 N N N -14.413 -65.764 36.853 -0.724 1.153 1.256 OAF 8WR 25 8WR CBA C19 C 0 1 Y N N -17.756 -62.278 29.358 5.267 1.452 -0.353 CBA 8WR 26 8WR CBB C20 C 0 1 Y N N -18.112 -63.406 31.659 3.755 -0.611 -0.419 CBB 8WR 27 8WR CBC C21 C 0 1 Y N N -15.087 -66.285 42.084 -5.655 0.875 -0.328 CBC 8WR 28 8WR CBD C22 C 0 1 N N N -18.007 -64.153 37.772 -1.553 -2.644 0.242 CBD 8WR 29 8WR CBE C23 C 0 1 N N N -15.511 -65.329 37.183 -0.927 0.018 0.864 CBE 8WR 30 8WR CBF C24 C 0 1 N N N -17.640 -64.385 36.387 -0.164 -2.167 0.341 CBF 8WR 31 8WR CBG C25 C 0 1 N N N -15.935 -65.201 38.567 -2.276 -0.393 0.462 CBG 8WR 32 8WR CBH C26 C 0 1 N N N -14.113 -67.464 42.181 -5.879 2.210 0.333 CBH 8WR 33 8WR H1 H1 H 0 1 N N N -12.449 -66.169 42.685 -3.905 2.938 -0.133 H1 8WR 34 8WR H2 H2 H 0 1 N N N -11.973 -67.776 42.039 -5.142 3.333 -1.351 H2 8WR 35 8WR H3 H3 H 0 1 N N N -12.617 -66.518 40.931 -5.101 4.215 0.194 H3 8WR 36 8WR H4 H4 H 0 1 N N N -15.511 -68.907 41.354 -5.757 3.058 2.310 H4 8WR 37 8WR H5 H5 H 0 1 N N N -14.430 -68.140 40.141 -6.264 1.352 2.271 H5 8WR 38 8WR H6 H6 H 0 1 N N N -13.786 -69.399 41.249 -4.561 1.781 1.982 H6 8WR 39 8WR H7 H7 H 0 1 N N N -13.901 -67.377 44.345 -7.532 2.731 -0.946 H7 8WR 40 8WR H8 H8 H 0 1 N N N -15.176 -68.503 43.769 -7.999 1.907 0.562 H8 8WR 41 8WR H9 H9 H 0 1 N N N -13.444 -68.954 43.618 -7.492 3.613 0.600 H9 8WR 42 8WR H10 H10 H 0 1 N N N -19.394 -63.588 35.586 0.675 -4.016 -0.241 H10 8WR 43 8WR H12 H12 H 0 1 N N N -14.297 -66.191 39.408 -3.067 1.571 0.520 H12 8WR 44 8WR H14 H14 H 0 1 N N N -17.533 -66.760 31.710 5.445 -3.442 0.357 H14 8WR 45 8WR H15 H15 H 0 1 N N N -17.050 -64.143 43.481 -6.535 -1.698 -2.017 H15 8WR 46 8WR H16 H16 H 0 1 N N N -17.791 -66.392 34.130 3.155 -4.326 0.450 H16 8WR 47 8WR H17 H17 H 0 1 N N N -17.748 -64.883 30.134 5.842 -1.082 -0.196 H17 8WR 48 8WR H18 H18 H 0 1 N N N -15.232 -63.423 27.383 7.231 4.089 -1.148 H18 8WR 49 8WR H19 H19 H 0 1 N N N -18.669 -61.119 26.292 7.821 1.097 1.836 H19 8WR 50 8WR H20 H20 H 0 1 N N N -15.958 -63.401 29.739 5.115 3.026 -1.813 H20 8WR 51 8WR H21 H21 H 0 1 N N N -19.410 -61.101 28.640 5.700 0.027 1.200 H21 8WR 52 8WR H22 H22 H 0 1 N N N -18.514 -62.235 33.411 1.617 -0.454 -0.585 H22 8WR 53 8WR H23 H23 H 0 1 N N N -16.597 -62.303 25.654 8.579 3.126 0.670 H23 8WR 54 8WR H24 H24 H 0 1 N N N -16.957 -63.917 40.989 -4.102 -1.704 -1.252 H24 8WR 55 8WR H11 H11 H 0 1 N N N -16.062 -65.062 35.220 0.984 -0.608 1.056 H11 8WR 56 8WR H13 H13 H 0 1 N N N -17.459 -64.388 39.720 -3.486 -2.054 0.242 H13 8WR 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 8WR CAX CAO DOUB Y N 1 8WR CAX CAN SING Y N 2 8WR CAO CAQ SING Y N 3 8WR CAN CAP DOUB Y N 4 8WR CAQ CBA DOUB Y N 5 8WR CAP CBA SING Y N 6 8WR CBA CAW SING N N 7 8WR CAW OAD DOUB N N 8 8WR CAW CBB SING N N 9 8WR CAM CBB DOUB Y N 10 8WR CAM CAJ SING Y N 11 8WR CBB CAR SING Y N 12 8WR CAJ CAL DOUB Y N 13 8WR CAR CAY DOUB Y N 14 8WR CAL CAY SING Y N 15 8WR CAY CAH SING N N 16 8WR CAH CBF DOUB N Z 17 8WR NAU CBF SING N N 18 8WR NAU CBE SING N N 19 8WR CBF CBD SING N N 20 8WR OAF CBE DOUB N N 21 8WR CBE CBG SING N N 22 8WR CBD OAE DOUB N N 23 8WR CBD NAV SING N N 24 8WR CBG NAV SING N N 25 8WR CBG CAI DOUB N Z 26 8WR CAI CAZ SING N N 27 8WR CAZ NAS SING Y N 28 8WR CAZ CBC DOUB Y N 29 8WR CAB CBH SING N N 30 8WR NAS CAK SING Y N 31 8WR CAA CBH SING N N 32 8WR CBC CBH SING N N 33 8WR CBC NAT SING Y N 34 8WR CBH CAC SING N N 35 8WR CAK NAT DOUB Y N 36 8WR CAA H1 SING N N 37 8WR CAA H2 SING N N 38 8WR CAA H3 SING N N 39 8WR CAB H4 SING N N 40 8WR CAB H5 SING N N 41 8WR CAB H6 SING N N 42 8WR CAC H7 SING N N 43 8WR CAC H8 SING N N 44 8WR CAC H9 SING N N 45 8WR CAH H10 SING N N 46 8WR CAI H12 SING N N 47 8WR CAJ H14 SING N N 48 8WR CAK H15 SING N N 49 8WR CAL H16 SING N N 50 8WR CAM H17 SING N N 51 8WR CAN H18 SING N N 52 8WR CAO H19 SING N N 53 8WR CAP H20 SING N N 54 8WR CAQ H21 SING N N 55 8WR CAR H22 SING N N 56 8WR CAX H23 SING N N 57 8WR NAS H24 SING N N 58 8WR NAU H11 SING N N 59 8WR 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 8WR InChI InChI 1.03 "InChI=1S/C26H24N4O3/c1-26(2,3)23-19(27-15-28-23)14-21-25(33)29-20(24(32)30-21)13-16-8-7-11-18(12-16)22(31)17-9-5-4-6-10-17/h4-15H,1-3H3,(H,27,28)(H,29,33)(H,30,32)/b20-13-,21-14-" 8WR InChIKey InChI 1.03 UOGLYILRMWEYRW-NMGXZBPKSA-N 8WR SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1nc[nH]c1\C=C2/NC(=O)C(/NC2=O)=C/c3cccc(c3)C(=O)c4ccccc4" 8WR SMILES CACTVS 3.385 "CC(C)(C)c1nc[nH]c1C=C2NC(=O)C(NC2=O)=Cc3cccc(c3)C(=O)c4ccccc4" 8WR 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)c4ccccc4)/C(=O)N2" 8WR SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1c([nH]cn1)C=C2C(=O)NC(=Cc3cccc(c3)C(=O)c4ccccc4)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 8WR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{Z},6~{Z})-3-[(4-~{tert}-butyl-1~{H}-imidazol-5-yl)methylidene]-6-[[3-(phenylcarbonyl)phenyl]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 8WR "Create component" 2017-10-19 PDBJ 8WR "Initial release" 2017-11-15 RCSB #