data_AUZ # _chem_comp.id AUZ _chem_comp.name "bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 Au2 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 4 _chem_comp.pdbx_initial_date 2017-01-16 _chem_comp.pdbx_modified_date 2019-09-05 _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 794.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AUZ _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 5MVB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 AUZ C11 C1 C 0 1 Y N N -4.693 4.170 2.010 2.886 -2.739 -0.001 C11 AUZ 1 AUZ C12 C2 C 0 1 Y N N -6.463 -0.743 0.513 2.868 2.742 -0.002 C12 AUZ 2 AUZ C14 C3 C 0 1 Y N N -2.758 -3.325 4.426 -2.868 2.742 0.002 C14 AUZ 3 AUZ C13 C4 C 0 1 Y N N -0.892 1.515 6.035 -2.886 -2.739 -0.003 C13 AUZ 4 AUZ N11 N1 N 1 1 Y N N -5.200 2.980 1.620 2.943 -1.419 0.002 N11 AUZ 5 AUZ C21 C5 C 0 1 Y N N -5.193 5.338 1.487 4.027 -3.515 0.006 C21 AUZ 6 AUZ C31 C6 C 0 1 Y N N -6.209 5.301 0.566 5.254 -2.868 0.011 C31 AUZ 7 AUZ C41 C7 C 0 1 Y N N -6.727 4.098 0.168 5.280 -1.495 0.008 C41 AUZ 8 AUZ C51 C8 C 0 1 Y N N -6.202 2.932 0.710 4.078 -0.740 0.006 C51 AUZ 9 AUZ C61 C9 C 0 1 N N N -3.568 4.207 2.999 1.539 -3.414 -0.006 C61 AUZ 10 AUZ N12 N2 N 1 1 Y N N -6.086 0.508 0.861 2.934 1.423 -0.000 N12 AUZ 11 AUZ C22 C10 C 0 1 Y N N -7.464 -0.933 -0.408 4.003 3.526 -0.002 C22 AUZ 12 AUZ C32 C11 C 0 1 Y N N -8.087 0.147 -0.979 5.235 2.887 -0.006 C32 AUZ 13 AUZ C42 C12 C 0 1 Y N N -7.707 1.418 -0.635 5.270 1.514 -0.001 C42 AUZ 14 AUZ C52 C13 C 0 1 Y N N -6.690 1.582 0.300 4.074 0.751 0.002 C52 AUZ 15 AUZ C62 C14 C 0 1 N N N -5.787 -1.928 1.130 1.516 3.408 -0.004 C62 AUZ 16 AUZ N14 N3 N 1 1 Y N N -2.207 -2.159 4.821 -2.934 1.423 0.002 N14 AUZ 17 AUZ C24 C15 C 0 1 Y N N -2.265 -4.516 4.888 -4.003 3.526 0.005 C24 AUZ 18 AUZ C34 C16 C 0 1 Y N N -1.211 -4.528 5.762 -5.235 2.887 0.007 C34 AUZ 19 AUZ C44 C17 C 0 1 Y N N -0.650 -3.349 6.173 -5.270 1.514 0.006 C44 AUZ 20 AUZ C54 C18 C 0 1 Y N N -1.174 -2.152 5.687 -4.074 0.751 0.003 C54 AUZ 21 AUZ C64 C19 C 0 1 N N N -3.957 -3.308 3.530 -1.516 3.408 0.001 C64 AUZ 22 AUZ N13 N4 N 1 1 Y N N -1.270 0.279 5.621 -2.943 -1.419 -0.002 N13 AUZ 23 AUZ C23 C20 C 0 1 Y N N 0.070 1.655 7.000 -4.026 -3.516 0.000 C23 AUZ 24 AUZ C33 C21 C 0 1 Y N N 0.658 0.549 7.549 -5.254 -2.869 0.004 C33 AUZ 25 AUZ C43 C22 C 0 1 Y N N 0.289 -0.702 7.135 -5.280 -1.495 0.003 C43 AUZ 26 AUZ C63 C23 C 0 1 N N N -1.512 2.736 5.429 -1.538 -3.414 -0.007 C63 AUZ 27 AUZ AU1 AU1 AU 0 0 N N N -4.628 1.072 2.260 1.404 -0.003 0.000 AU1 AUZ 28 AUZ AU2 AU2 AU 0 0 N N N -2.733 -0.227 4.206 -1.404 -0.003 -0.002 AU2 AUZ 29 AUZ O2 O1 O 0 1 N N N -4.096 -0.718 2.876 0.001 -0.002 -1.416 O2 AUZ 30 AUZ O1 O2 O 0 1 N N N -3.263 1.572 3.595 -0.001 -0.007 1.414 O1 AUZ 31 AUZ C53 C24 C 0 1 Y N N -0.688 -0.821 6.158 -4.078 -0.740 0.002 C53 AUZ 32 AUZ H21 H1 H 0 1 N N N -4.785 6.287 1.802 3.966 -4.594 0.009 H21 AUZ 33 AUZ H31 H2 H 0 1 N N N -6.600 6.220 0.155 6.174 -3.435 0.017 H31 AUZ 34 AUZ H41 H3 H 0 1 N N N -7.529 4.056 -0.554 6.230 -0.982 0.011 H41 AUZ 35 AUZ H613 H4 H 0 0 N N N -3.977 4.262 4.019 1.172 -3.485 -1.030 H613 AUZ 36 AUZ H611 H5 H 0 0 N N N -2.960 3.296 2.897 1.633 -4.415 0.415 H611 AUZ 37 AUZ H612 H6 H 0 0 N N N -2.941 5.090 2.808 0.838 -2.832 0.592 H612 AUZ 38 AUZ H22 H7 H 0 1 N N N -7.761 -1.934 -0.683 3.935 4.604 -0.003 H22 AUZ 39 AUZ H32 H8 H 0 1 N N N -8.877 -0.004 -1.700 6.151 3.460 -0.008 H32 AUZ 40 AUZ H42 H9 H 0 1 N N N -8.188 2.276 -1.081 6.223 1.007 0.001 H42 AUZ 41 AUZ H623 H10 H 0 0 N N N -4.920 -2.216 0.517 1.189 3.570 1.023 H623 AUZ 42 AUZ H622 H11 H 0 0 N N N -5.449 -1.670 2.145 1.584 4.366 -0.518 H622 AUZ 43 AUZ H621 H12 H 0 0 N N N -6.495 -2.768 1.182 0.797 2.770 -0.518 H621 AUZ 44 AUZ H24 H13 H 0 1 N N N -2.708 -5.446 4.563 -3.936 4.604 0.007 H24 AUZ 45 AUZ H34 H14 H 0 1 N N N -0.822 -5.467 6.127 -6.151 3.460 0.009 H34 AUZ 46 AUZ H44 H15 H 0 1 N N N 0.183 -3.346 6.861 -6.224 1.007 0.007 H44 AUZ 47 AUZ H643 H16 H 0 0 N N N -3.631 -3.342 2.480 -1.192 3.570 -1.027 H643 AUZ 48 AUZ H641 H17 H 0 0 N N N -4.589 -4.182 3.746 -1.583 4.367 0.515 H641 AUZ 49 AUZ H642 H18 H 0 0 N N N -4.533 -2.387 3.705 -0.796 2.770 0.513 H642 AUZ 50 AUZ H23 H19 H 0 1 N N N 0.365 2.641 7.328 -3.966 -4.594 -0.001 H23 AUZ 51 AUZ H33 H20 H 0 1 N N N 1.415 0.663 8.311 -6.174 -3.435 0.007 H33 AUZ 52 AUZ H43 H21 H 0 1 N N N 0.750 -1.581 7.561 -6.230 -0.982 0.006 H43 AUZ 53 AUZ H633 H22 H 0 0 N N N -2.401 3.023 6.009 -1.171 -3.486 -1.031 H633 AUZ 54 AUZ H631 H23 H 0 0 N N N -0.785 3.561 5.441 -0.838 -2.832 0.590 H631 AUZ 55 AUZ H632 H24 H 0 0 N N N -1.805 2.521 4.391 -1.632 -4.415 0.415 H632 AUZ 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 AUZ C32 C42 DOUB Y N 1 AUZ C32 C22 SING Y N 2 AUZ C42 C52 SING Y N 3 AUZ C22 C12 DOUB Y N 4 AUZ C41 C31 DOUB Y N 5 AUZ C41 C51 SING Y N 6 AUZ C52 C51 SING N N 7 AUZ C52 N12 DOUB Y N 8 AUZ C12 N12 SING Y N 9 AUZ C12 C62 SING N N 10 AUZ C31 C21 SING Y N 11 AUZ C51 N11 DOUB Y N 12 AUZ N12 AU1 SING N N 13 AUZ C21 C11 DOUB Y N 14 AUZ N11 C11 SING Y N 15 AUZ N11 AU1 SING N N 16 AUZ C11 C61 SING N N 17 AUZ AU1 O2 SING N N 18 AUZ AU1 O1 SING N N 19 AUZ O2 AU2 SING N N 20 AUZ C64 C14 SING N N 21 AUZ O1 AU2 SING N N 22 AUZ AU2 N14 SING N N 23 AUZ AU2 N13 SING N N 24 AUZ C14 N14 SING Y N 25 AUZ C14 C24 DOUB Y N 26 AUZ N14 C54 DOUB Y N 27 AUZ C24 C34 SING Y N 28 AUZ C63 C13 SING N N 29 AUZ N13 C13 SING Y N 30 AUZ N13 C53 DOUB Y N 31 AUZ C54 C53 SING N N 32 AUZ C54 C44 SING Y N 33 AUZ C34 C44 DOUB Y N 34 AUZ C13 C23 DOUB Y N 35 AUZ C53 C43 SING Y N 36 AUZ C23 C33 SING Y N 37 AUZ C43 C33 DOUB Y N 38 AUZ C21 H21 SING N N 39 AUZ C31 H31 SING N N 40 AUZ C41 H41 SING N N 41 AUZ C61 H613 SING N N 42 AUZ C61 H611 SING N N 43 AUZ C61 H612 SING N N 44 AUZ C22 H22 SING N N 45 AUZ C32 H32 SING N N 46 AUZ C42 H42 SING N N 47 AUZ C62 H623 SING N N 48 AUZ C62 H622 SING N N 49 AUZ C62 H621 SING N N 50 AUZ C24 H24 SING N N 51 AUZ C34 H34 SING N N 52 AUZ C44 H44 SING N N 53 AUZ C64 H643 SING N N 54 AUZ C64 H641 SING N N 55 AUZ C64 H642 SING N N 56 AUZ C23 H23 SING N N 57 AUZ C33 H33 SING N N 58 AUZ C43 H43 SING N N 59 AUZ C63 H633 SING N N 60 AUZ C63 H631 SING N N 61 AUZ C63 H632 SING N N 62 # # 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 AUZ InChI InChI 1.03 "InChI=1S/2C12H12N2.2Au.2O/c2*1-9-5-3-7-11(13-9)12-8-4-6-10(2)14-12;;;;/h2*3-8H,1-2H3;;;;/q;;2*+2;;" AUZ InChIKey InChI 1.03 GICNHPJNXLRXOX-UHFFFAOYSA-N AUZ SMILES_CANONICAL CACTVS 3.385 "Cc1cccc2c3cccc(C)[n+]3[Au]4(O[Au]5(O4)[n+]6c(C)cccc6c7cccc(C)[n+]57)[n+]12" AUZ SMILES CACTVS 3.385 "Cc1cccc2c3cccc(C)[n+]3[Au]4(O[Au]5(O4)[n+]6c(C)cccc6c7cccc(C)[n+]57)[n+]12" AUZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc-2[n+]1[Au]3([n+]4c2cccc4C)O[Au]5(O3)[n+]6c(cccc6-c7[n+]5c(ccc7)C)C" AUZ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc-2[n+]1[Au]3([n+]4c2cccc4C)O[Au]5(O3)[n+]6c(cccc6-c7[n+]5c(ccc7)C)C" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AUZ "Create component" 2017-01-16 EBI AUZ "Modify atom id" 2017-02-07 EBI AUZ "Initial release" 2017-05-31 RCSB AUZ "Other modification" 2019-09-05 EBI ##