data_FTQ # _chem_comp.id FTQ _chem_comp.name "bis(1-butyl-3-methyl-imidazol-2-yl)gold" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H28 Au N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2018-07-26 _chem_comp.pdbx_modified_date 2026-07-31 _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 473.387 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6H5R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type "metal-containing ligand" # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 FTQ C10 C1 C -2 1 N N N N N N -2.417 -4.622 1.290 -2.468 -4.568 1.409 C10 FTQ 1 FTQ C13 C2 C 0 1 N N N N N N -2.891 -6.795 1.403 -3.103 -6.653 1.154 C13 FTQ 2 FTQ C11 C3 C 0 1 N N N N N N -4.730 -5.251 0.662 -4.853 -4.881 0.777 C11 FTQ 3 FTQ C14 C4 C 0 1 N N N N N N -1.599 -6.652 1.776 -1.804 -6.661 1.491 C14 FTQ 4 FTQ C16 C5 C 0 1 N N N N N N 2.232 -4.086 1.181 2.319 -4.509 1.121 C16 FTQ 5 FTQ C19 C6 C 0 1 N N N N N N 1.422 0.653 0.668 1.800 0.666 0.742 C19 FTQ 6 FTQ C20 C7 C 0 1 N N N N N N 2.397 1.206 1.704 3.279 0.504 1.056 C20 FTQ 7 FTQ C18 C8 C 0 1 N N N N N N 0.912 -0.715 1.112 0.895 -0.522 1.109 C18 FTQ 8 FTQ C3 C9 C 0 1 N N N N N N 0.056 -0.558 2.381 0.007 -0.351 2.333 C3 FTQ 9 FTQ N2 N1 N 0 1 N N N N N N -1.242 0.023 2.040 -1.324 0.179 1.988 N2 FTQ 10 FTQ C5 C10 C 0 1 N N N N N N -1.438 1.367 1.785 -1.673 1.486 1.965 C5 FTQ 11 FTQ C1 C11 C -2 1 N N N N N N -2.385 -0.653 1.930 -2.407 -0.558 1.638 C1 FTQ 12 FTQ N1 N2 N 0 1 N N N N N N -3.322 0.273 1.596 -3.419 0.315 1.403 N1 FTQ 13 FTQ C4 C12 C 0 1 N N N N N N -2.760 1.514 1.506 -2.964 1.564 1.604 C4 FTQ 14 FTQ C2 C13 C 0 1 N N N N N N -4.722 -0.082 1.384 -4.765 -0.092 0.998 C2 FTQ 15 FTQ AU AU1 AU ? 0 N N N N N N -2.562 -2.646 1.641 -2.481 -2.562 1.505 AU FTQ 16 FTQ N6 N3 N 0 1 N N N N N N -1.307 -5.308 1.700 -1.405 -5.376 1.650 N6 FTQ 17 FTQ C12 C14 C 0 1 N N N N N N -0.033 -4.633 2.013 -0.048 -4.940 2.020 C12 FTQ 18 FTQ C15 C15 C 0 1 N N N N N N 0.785 -4.339 0.760 0.845 -4.762 0.803 C15 FTQ 19 FTQ C17 C16 C 0 1 N N N N N N 3.074 -3.683 -0.027 3.252 -4.542 -0.078 C17 FTQ 20 FTQ N5 N4 N 0 1 N N N N N N -3.376 -5.532 1.109 -3.515 -5.375 1.102 N5 FTQ 21 FTQ H1 H1 H 0 1 N N N N N N -3.442 -7.722 1.345 -3.640 -7.410 0.982 H1 FTQ 22 FTQ H2 H2 H 0 1 N N N N N N -5.300 -6.190 0.603 -5.284 -5.492 0.160 H2 FTQ 23 FTQ H3 H3 H 0 1 N N N N N N -5.218 -4.571 1.375 -4.785 -4.005 0.367 H3 FTQ 24 FTQ H4 H4 H 0 1 N N N N N N -4.698 -4.779 -0.331 -5.381 -4.816 1.587 H4 FTQ 25 FTQ H5 H5 H 0 1 N N N N N N -0.925 -7.441 2.076 -1.261 -7.426 1.598 H5 FTQ 26 FTQ H6 H6 H 0 1 N N N N N N 2.647 -5.004 1.622 2.401 -3.632 1.553 H6 FTQ 27 FTQ H7 H7 H 0 1 N N N N N N 2.257 -3.277 1.926 2.626 -5.182 1.766 H7 FTQ 28 FTQ H8 H8 H 0 1 N N N N N N 1.936 0.554 -0.300 1.478 1.472 1.201 H8 FTQ 29 FTQ H9 H9 H 0 1 N N N N N N 0.572 1.343 0.563 1.713 0.835 -0.220 H9 FTQ 30 FTQ H10 H10 H 0 1 N N N N N N 2.760 2.192 1.377 3.759 1.314 0.798 H10 FTQ 31 FTQ H11 H11 H 0 1 N N N N N N 1.885 1.307 2.672 3.637 -0.256 0.559 H11 FTQ 32 FTQ H12 H12 H 0 1 N N N N N N 3.249 0.518 1.810 3.397 0.349 2.013 H12 FTQ 33 FTQ H13 H13 H 0 1 N N N N N N 0.301 -1.156 0.310 1.454 -1.318 1.249 H13 FTQ 34 FTQ H14 H14 H 0 1 N N N N N N 1.767 -1.373 1.326 0.318 -0.713 0.338 H14 FTQ 35 FTQ H15 H15 H 0 1 N N N N N N -0.096 -1.545 2.842 0.439 0.253 2.977 H15 FTQ 36 FTQ H16 H16 H 0 1 N N N N N N 0.575 0.102 3.091 -0.101 -1.223 2.775 H16 FTQ 37 FTQ H17 H17 H 0 1 N N N N N N -0.690 2.145 1.804 -1.107 2.214 2.168 H17 FTQ 38 FTQ H18 H18 H 0 1 N N N N N N -3.268 2.435 1.260 -3.472 2.354 1.507 H18 FTQ 39 FTQ H19 H19 H 0 1 N N N N N N -4.853 -1.164 1.531 -4.717 -0.921 0.497 H19 FTQ 40 FTQ H20 H20 H 0 1 N N N N N N -5.351 0.464 2.102 -5.160 0.596 0.442 H20 FTQ 41 FTQ H21 H21 H 0 1 N N N N N N -5.017 0.187 0.359 -5.315 -0.224 1.785 H21 FTQ 42 FTQ H22 H22 H 0 1 N N N N N N 0.557 -5.281 2.678 -0.104 -4.089 2.508 H22 FTQ 43 FTQ H23 H23 H 0 1 N N N N N N -0.251 -3.684 2.525 0.349 -5.609 2.621 H23 FTQ 44 FTQ H24 H24 H 0 1 N N N N N N 0.384 -3.449 0.254 0.772 -5.567 0.245 H24 FTQ 45 FTQ H25 H25 H 0 1 N N N N N N 0.741 -5.200 0.077 0.504 -4.006 0.275 H25 FTQ 46 FTQ H26 H26 H 0 1 N N N N N N 4.112 -3.505 0.292 4.166 -4.364 0.215 H26 FTQ 47 FTQ H27 H27 H 0 1 N N N N N N 3.054 -4.490 -0.774 2.982 -3.862 -0.724 H27 FTQ 48 FTQ H28 H28 H 0 1 N N N N N N 2.663 -2.764 -0.470 3.214 -5.422 -0.499 H28 FTQ 49 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag FTQ C17 C16 SING N N 1 N N FTQ C11 N5 SING N N 2 N N FTQ C19 C18 SING N N 3 N N FTQ C19 C20 SING N N 4 N N FTQ C15 C16 SING N N 5 N N FTQ C15 C12 SING N N 6 N N FTQ N5 C10 SING N N 7 N N FTQ N5 C13 SING N N 8 N N FTQ C18 C3 SING N N 9 N N FTQ C10 AU SING N N 10 Y N FTQ C10 N6 SING N N 11 N N FTQ C2 N1 SING N N 12 N N FTQ C13 C14 DOUB N N 13 N N FTQ C4 N1 SING N N 14 N N FTQ C4 C5 DOUB N N 15 N N FTQ N1 C1 SING N N 16 N N FTQ AU C1 SING N N 17 Y N FTQ N6 C14 SING N N 18 N N FTQ N6 C12 SING N N 19 N N FTQ C5 N2 SING N N 20 N N FTQ C1 N2 SING N N 21 N N FTQ N2 C3 SING N N 22 N N FTQ C13 H1 SING N N 23 N N FTQ C11 H2 SING N N 24 N N FTQ C11 H3 SING N N 25 N N FTQ C11 H4 SING N N 26 N N FTQ C14 H5 SING N N 27 N N FTQ C16 H6 SING N N 28 N N FTQ C16 H7 SING N N 29 N N FTQ C19 H8 SING N N 30 N N FTQ C19 H9 SING N N 31 N N FTQ C20 H10 SING N N 32 N N FTQ C20 H11 SING N N 33 N N FTQ C20 H12 SING N N 34 N N FTQ C18 H13 SING N N 35 N N FTQ C18 H14 SING N N 36 N N FTQ C3 H15 SING N N 37 N N FTQ C3 H16 SING N N 38 N N FTQ C5 H17 SING N N 39 N N FTQ C4 H18 SING N N 40 N N FTQ C2 H19 SING N N 41 N N FTQ C2 H20 SING N N 42 N N FTQ C2 H21 SING N N 43 N N FTQ C12 H22 SING N N 44 N N FTQ C12 H23 SING N N 45 N N FTQ C15 H24 SING N N 46 N N FTQ C15 H25 SING N N 47 N N FTQ C17 H26 SING N N 48 N N FTQ C17 H27 SING N N 49 N N FTQ C17 H28 SING N N 50 N N # 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 FTQ SMILES ACDLabs 14.52 "CCCCN1C=CN(C)C1[Au]C1N(C)C=CN1CCCC" FTQ InChI InChI 1.06 "InChI=1S/2C8H15N2.Au/c2*1-3-4-5-10-7-6-9(2)8-10;/h2*6-8H,3-5H2,1-2H3;" FTQ InChIKey InChI 1.06 FFSJHSCTXAIXRK-UHFFFAOYSA-N FTQ SMILES_CANONICAL CACTVS 3.385 "[Au].CCCCN1CN(C)C=C1.CCCCN2CN(C)C=C2" FTQ SMILES CACTVS 3.385 "[Au].CCCCN1CN(C)C=C1.CCCCN2CN(C)C=C2" FTQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCCN1C=CN([C]1[Au][C]2N(C=CN2CCCC)C)C" FTQ SMILES "OpenEye OEToolkits" 3.1.0.0 "CCCCN1C=CN([C]1[Au][C]2N(C=CN2CCCC)C)C" # 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 FTQ "SYSTEMATIC NAME" ACDLabs 14.52 "bis[(2R)-1-butyl-3-methyl-2,3-dihydro-1H-imidazol-2-yl]gold" FTQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "bis(1-butyl-3-methyl-imidazol-2-yl)gold" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 FTQ AU 2 "trigonal plane with a vacancy" bent TRV FindGeo 6H5R 2 FTQ AU 2 linear linear LIN FindGeo 6H5R 2 FTQ AU 2 linear linear LIN MetalCoord 6H5R # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 2 _pdbx_chem_comp_atom_coordination_sphere.comp_id FTQ _pdbx_chem_comp_atom_coordination_sphere.atom_id AU _pdbx_chem_comp_atom_coordination_sphere.descriptor "@LIN{Au,C,C}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 6H5R # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FTQ "Create component" 2018-07-26 EBI FTQ "Initial release" 2019-01-30 RCSB FTQ "Other modification" 2026-07-08 RCSB FTQ "Other modification" 2026-07-17 RCSB FTQ "Other modification" 2026-07-31 RCSB #