data_CU6 # _chem_comp.id CU6 _chem_comp.name "[CuII(biot-et-dpea)]2+" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H40 Cu N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2016-05-23 _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 596.245 _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 5K49 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_pcm Y _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 CU6 C1 C1 C 0 1 N N N N N N 15.427 29.419 -8.478 7.581 0.325 -1.199 C1 CU6 1 CU6 C2 C2 C 0 1 N N R N N N 17.775 29.414 -8.186 6.913 -1.074 -2.943 C2 CU6 2 CU6 C3 C3 C 0 1 N N N N N N 18.517 28.141 -7.612 6.358 -2.475 -2.683 C3 CU6 3 CU6 C4 C4 C 0 1 N N S N N N 17.410 29.100 -9.676 5.801 -0.023 -2.679 C4 CU6 4 CU6 C5 C5 C 0 1 N N S N N N 18.083 27.799 -10.066 4.457 -0.792 -2.409 C5 CU6 5 CU6 C6 C6 C 0 1 N N N N N N 17.510 27.111 -11.374 3.309 -0.082 -1.673 C6 CU6 6 CU6 C7 C7 C 0 1 N N N N N N 18.341 25.970 -11.960 2.343 0.768 -2.513 C7 CU6 7 CU6 C8 C8 C 0 1 N N N N N N 17.580 25.346 -13.178 1.862 2.086 -1.864 C8 CU6 8 CU6 C9 C9 C 0 1 N N N N N N 18.390 24.229 -13.823 0.502 2.649 -2.303 C9 CU6 9 CU6 C11 C10 C 0 1 N N N N N N 22.152 24.741 -14.257 -1.620 3.030 0.905 C11 CU6 10 CU6 C13 C11 C 0 1 N N N N N N 23.518 27.031 -15.610 -1.210 0.079 3.383 C13 CU6 11 CU6 C14 C12 C 0 1 N N N N N N 22.405 27.712 -16.461 -1.665 -1.332 3.784 C14 CU6 12 CU6 C16 C13 C 0 1 Y N N N N N 22.467 25.910 -19.966 -2.436 -2.894 0.533 C16 CU6 13 CU6 C17 C14 C 0 1 Y N N N N N 21.391 26.574 -20.656 -1.847 -4.130 0.590 C17 CU6 14 CU6 C19 C15 C 0 1 Y N N N N N 21.013 28.021 -18.620 -1.110 -3.582 2.778 C19 CU6 15 CU6 C20 C16 C 0 1 N N N N N N 24.953 25.418 -14.674 -3.383 1.386 3.163 C20 CU6 16 CU6 C22 C17 C 0 1 Y N N N N N 26.916 24.645 -15.915 -5.158 0.731 1.482 C22 CU6 17 CU6 C25 C18 C 0 1 Y N N N N N 28.565 22.896 -16.371 -7.016 1.186 0.038 C25 CU6 18 CU6 C26 C19 C 0 1 Y N N N N N 28.133 23.924 -15.535 -6.519 0.987 1.308 C26 CU6 19 CU6 CU1 CU1 CU ? 0 N N N N N N 24.367 25.318 -17.727 -2.284 0.158 0.694 CU1 CU6 20 CU6 N6 N1 N 0 1 Y N N N N N 26.113 24.340 -17.139 -4.314 0.642 0.432 N6 CU6 21 CU6 C23 C20 C 0 1 Y N N N N N 26.656 23.261 -17.943 -4.834 0.849 -0.791 C23 CU6 22 CU6 C24 C21 C 0 1 Y N N N N N 27.845 22.598 -17.549 -6.160 1.115 -1.029 C24 CU6 23 CU6 C21 C22 C 0 1 N N N N N N 26.414 25.771 -14.991 -4.587 0.492 2.854 C21 CU6 24 CU6 N4 N2 N 0 1 N N N N N N 23.968 25.577 -15.718 -2.043 1.039 2.562 N4 CU6 25 CU6 N5 N3 N 0 1 Y N N N N N 22.815 26.296 -18.579 -2.359 -1.984 1.517 N5 CU6 26 CU6 C18 C23 C 0 1 Y N N N N N 20.675 27.630 -19.981 -1.180 -4.484 1.735 C18 CU6 27 CU6 C15 C24 C 0 1 Y N N N N N 22.078 27.325 -17.907 -1.707 -2.326 2.648 C15 CU6 28 CU6 C12 C25 C 0 1 N N N N N N 22.727 24.711 -15.618 -1.249 2.269 2.183 C12 CU6 29 CU6 N3 N4 N 0 1 N N N N N N 20.864 24.043 -13.985 -0.876 2.591 -0.288 N3 CU6 30 CU6 C10 C26 C 0 1 N N N N N N 19.714 24.696 -14.274 -0.233 3.360 -1.187 C10 CU6 31 CU6 O2 O1 O 0 1 N N N N N N 19.775 25.878 -14.910 -0.227 4.598 -1.119 O2 CU6 32 CU6 N2 N5 N 0 1 N N N N N N 15.975 29.087 -9.709 6.349 0.724 -1.566 N2 CU6 33 CU6 S1 S1 S 0 1 N N N N N N 17.920 26.726 -8.585 5.025 -2.268 -1.510 S1 CU6 34 CU6 N1 N6 N 0 1 N N N N N N 16.477 29.454 -7.549 7.943 -0.692 -2.001 N1 CU6 35 CU6 O1 O2 O 0 1 N N N N N N 14.131 29.325 -8.221 8.265 0.815 -0.288 O1 CU6 36 CU6 O3 O3 O 0 1 N Y N N N N 23.089 23.247 -18.329 -2.020 -0.197 -1.255 O3 CU6 37 CU6 O4 O4 O 0 1 N Y N N N N 25.709 26.765 -19.200 -0.351 -0.274 0.377 O4 CU6 38 CU6 H1 H1 H 0 1 N N N N N N 18.370 30.333 -8.078 7.252 -1.000 -3.867 H1 CU6 39 CU6 H2 H2 H 0 1 N N N N N N 18.272 28.004 -6.549 6.024 -2.876 -3.524 H2 CU6 40 CU6 H3 H3 H 0 1 N N N N N N 19.606 28.250 -7.726 7.062 -3.063 -2.310 H3 CU6 41 CU6 H4 H4 H 0 1 N N N N N N 17.798 29.911 -10.309 5.702 0.572 -3.460 H4 CU6 42 CU6 H5 H5 H 0 1 N N N N N N 19.161 27.969 -10.201 4.102 -1.098 -3.294 H5 CU6 43 CU6 H6 H6 H 0 1 N N N N N N 17.416 27.888 -12.147 2.779 -0.767 -1.214 H6 CU6 44 CU6 H7 H7 H 0 1 N N N N N N 16.514 26.711 -11.133 3.700 0.486 -0.975 H7 CU6 45 CU6 H8 H8 H 0 1 N N N N N N 18.499 25.199 -11.192 2.770 0.991 -3.370 H8 CU6 46 CU6 H9 H9 H 0 1 N N N N N N 19.314 26.359 -12.295 1.556 0.219 -2.725 H9 CU6 47 CU6 H10 H10 H 0 1 N N N N N N 17.394 26.132 -13.925 1.841 1.958 -0.890 H10 CU6 48 CU6 H11 H11 H 0 1 N N N N N N 16.620 24.937 -12.830 2.545 2.768 -2.043 H11 CU6 49 CU6 H12 H12 H 0 1 N N N N N N 17.835 23.843 -14.691 0.643 3.279 -3.041 H12 CU6 50 CU6 H13 H13 H 0 1 N N N N N N 18.529 23.422 -13.089 -0.062 1.918 -2.639 H13 CU6 51 CU6 H14 H14 H 0 1 N N N N N N 22.902 24.300 -13.584 -1.455 3.984 1.051 H14 CU6 52 CU6 H15 H15 H 0 1 N N N N N N 22.003 25.799 -13.997 -2.576 2.923 0.731 H15 CU6 53 CU6 H16 H16 H 0 1 N N N N N N 24.424 27.627 -15.791 -0.355 -0.039 2.921 H16 CU6 54 CU6 H17 H17 H 0 1 N N N N N N 23.199 27.157 -14.565 -0.998 0.544 4.223 H17 CU6 55 CU6 H18 H18 H 0 1 N N N N N N 22.662 28.781 -16.489 -1.055 -1.668 4.472 H18 CU6 56 CU6 H19 H19 H 0 1 N N N N N N 21.471 27.574 -15.896 -2.553 -1.287 4.191 H19 CU6 57 CU6 H20 H20 H 0 1 N N N N N N 23.022 25.128 -20.462 -2.883 -2.650 -0.259 H20 CU6 58 CU6 H21 H21 H 0 1 N N N N N N 21.124 26.286 -21.662 -1.910 -4.728 -0.137 H21 CU6 59 CU6 H22 H22 H 0 1 N N N N N N 20.476 28.825 -18.139 -0.661 -3.805 3.562 H22 CU6 60 CU6 H23 H23 H 0 1 N N N N N N 24.640 26.053 -13.832 -3.624 2.297 2.887 H23 CU6 61 CU6 H24 H24 H 0 1 N N N N N N 24.933 24.362 -14.365 -3.277 1.412 4.139 H24 CU6 62 CU6 H25 H25 H 0 1 N N N N N N 29.448 22.328 -16.119 -7.933 1.369 -0.094 H25 CU6 63 CU6 H26 H26 H 0 1 N N N N N N 28.677 24.180 -14.638 -7.083 1.031 2.047 H26 CU6 64 CU6 H27 H27 H 0 1 N N N N N N 26.150 22.961 -18.849 -4.257 0.804 -1.531 H27 CU6 65 CU6 H28 H28 H 0 1 N N N N N N 28.224 21.816 -18.190 -6.473 1.247 -1.909 H28 CU6 66 CU6 H29 H29 H 0 1 N N N N N N 27.011 25.806 -14.067 -4.328 -0.447 2.922 H29 CU6 67 CU6 H30 H30 H 0 1 N N N N N N 26.473 26.743 -15.502 -5.282 0.652 3.526 H30 CU6 68 CU6 H31 H31 H 0 1 N N N N N N 19.874 28.140 -20.495 -0.773 -5.332 1.809 H31 CU6 69 CU6 H32 H32 H 0 1 N N N N N N 21.975 25.080 -16.331 -0.303 2.020 2.097 H32 CU6 70 CU6 H33 H33 H 0 1 N N N N N N 22.994 23.674 -15.870 -1.297 2.906 2.929 H33 CU6 71 CU6 H34 H34 H 0 1 N N N N N N 20.850 23.120 -13.601 -0.872 1.737 -0.446 H34 CU6 72 CU6 H35 H35 H 0 1 N N N N N N 15.435 28.865 -10.521 5.946 1.375 -1.166 H35 CU6 73 CU6 H36 H36 H 0 1 N N N N N N 16.344 29.501 -6.559 8.717 -1.068 -1.945 H36 CU6 74 CU6 H37 H37 H 0 1 N N N N N N 23.575 22.481 -18.046 -2.517 -0.815 -1.590 H37 CU6 75 CU6 H38 H38 H 0 1 N N N N N N 22.242 23.261 -17.899 -1.235 -0.273 -1.607 H38 CU6 76 CU6 H39 H39 H 0 1 N N N N N N 26.632 26.578 -19.073 -0.154 -1.099 0.520 H39 CU6 77 CU6 H40 H40 H 0 1 N N N N N N 25.474 26.600 -20.106 0.286 0.200 0.712 H40 CU6 78 # 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 CU6 C17 C18 DOUB Y N 1 N N CU6 C17 C16 SING Y N 2 N N CU6 C18 C19 SING Y N 3 N N CU6 C16 N5 DOUB Y N 4 N N CU6 C19 C15 DOUB Y N 5 N N CU6 N5 C15 SING Y N 6 N N CU6 N5 CU1 SING N N 7 Y N CU6 C23 C24 DOUB Y N 8 N N CU6 C23 N6 SING Y N 9 N N CU6 C15 C14 SING N N 10 N N CU6 CU1 N6 SING N N 11 Y N CU6 CU1 N4 SING N N 12 Y N CU6 C24 C25 SING Y N 13 N N CU6 N6 C22 DOUB Y N 14 N N CU6 C14 C13 SING N N 15 N N CU6 C25 C26 DOUB Y N 16 N N CU6 C22 C26 SING Y N 17 N N CU6 C22 C21 SING N N 18 N N CU6 N4 C12 SING N N 19 N N CU6 N4 C13 SING N N 20 N N CU6 N4 C20 SING N N 21 N N CU6 C12 C11 SING N N 22 N N CU6 C21 C20 SING N N 23 N N CU6 O2 C10 DOUB N N 24 N N CU6 C10 N3 SING N N 25 N N CU6 C10 C9 SING N N 26 N N CU6 C11 N3 SING N N 27 N N CU6 C9 C8 SING N N 28 N N CU6 C8 C7 SING N N 29 N N CU6 C7 C6 SING N N 30 N N CU6 C6 C5 SING N N 31 N N CU6 C5 C4 SING N N 32 N N CU6 C5 S1 SING N N 33 N N CU6 N2 C4 SING N N 34 N N CU6 N2 C1 SING N N 35 N N CU6 C4 C2 SING N N 36 N N CU6 S1 C3 SING N N 37 N N CU6 C1 O1 DOUB N N 38 N N CU6 C1 N1 SING N N 39 N N CU6 C2 C3 SING N N 40 N N CU6 C2 N1 SING N N 41 N N CU6 CU1 O4 SING N N 42 Y N CU6 CU1 O3 SING N N 43 Y N CU6 C2 H1 SING N N 44 N N CU6 C3 H2 SING N N 45 N N CU6 C3 H3 SING N N 46 N N CU6 C4 H4 SING N N 47 N N CU6 C5 H5 SING N N 48 N N CU6 C6 H6 SING N N 49 N N CU6 C6 H7 SING N N 50 N N CU6 C7 H8 SING N N 51 N N CU6 C7 H9 SING N N 52 N N CU6 C8 H10 SING N N 53 N N CU6 C8 H11 SING N N 54 N N CU6 C9 H12 SING N N 55 N N CU6 C9 H13 SING N N 56 N N CU6 C11 H14 SING N N 57 N N CU6 C11 H15 SING N N 58 N N CU6 C13 H16 SING N N 59 N N CU6 C13 H17 SING N N 60 N N CU6 C14 H18 SING N N 61 N N CU6 C14 H19 SING N N 62 N N CU6 C16 H20 SING N N 63 N N CU6 C17 H21 SING N N 64 N N CU6 C19 H22 SING N N 65 N N CU6 C20 H23 SING N N 66 N N CU6 C20 H24 SING N N 67 N N CU6 C25 H25 SING N N 68 N N CU6 C26 H26 SING N N 69 N N CU6 C23 H27 SING N N 70 N N CU6 C24 H28 SING N N 71 N N CU6 C21 H29 SING N N 72 N N CU6 C21 H30 SING N N 73 N N CU6 C18 H31 SING N N 74 N N CU6 C12 H32 SING N N 75 N N CU6 C12 H33 SING N N 76 N N CU6 N3 H34 SING N N 77 N N CU6 N2 H35 SING N N 78 N N CU6 N1 H36 SING N N 79 N N CU6 H37 O3 SING N N 80 N N CU6 H38 O3 SING N N 81 N N CU6 H39 O4 SING N N 82 N N CU6 H40 O4 SING N N 83 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 CU6 InChI InChI 1.06 "InChI=1S/C26H36N6O2S.Cu.2H2O/c33-24(10-2-1-9-23-25-22(19-35-23)30-26(34)31-25)29-15-18-32(16-11-20-7-3-5-13-27-20)17-12-21-8-4-6-14-28-21;;;/h3-8,13-14,22-23,25H,1-2,9-12,15-19H2,(H,29,33)(H2,30,31,34);;2*1H2/t22-,23-,25-;;;/m0.../s1" CU6 InChIKey InChI 1.06 OGXISJRDUFOUOD-GPELIKAGSA-N CU6 SMILES_CANONICAL CACTVS 3.385 "O.O.[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4" CU6 SMILES CACTVS 3.385 "O.O.[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4" CU6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)([OH2])[OH2])CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6" CU6 SMILES "OpenEye OEToolkits" 3.1.0.0 "C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)([OH2])[OH2])CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6" # _pdbx_chem_comp_identifier.comp_id CU6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 3.1.0.0 _pdbx_chem_comp_identifier.identifier "5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[1,1-bis($l^{3}-oxidanyl)-2$l^{4},10$l^{4},18$l^{4}-triaza-1$l^{5}-cupratetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-2(7),3,5,13,15,17-hexaen-10-yl]ethyl]pentanamide" # 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 CU6 CU1 4 tetrahedral tetrahedral TET MetalCoord 5L3Y 2 CU6 CU1 5 "trigonal bipyramid" "trigonal bipyramidal" TBP FindGeo 5WBC 2 CU6 CU1 5 trigonal-bipyramid "trigonal bipyramidal" TBP MetalCoord 5WBC # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1 1 CU6 CU1 "@TET{Cu,N,N,N,S}" MetalCoord 5L3Y 2 2 CU6 CU1 "@TBP{Cu,N,O,O,N,N}" MetalCoord 5WBC # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id CU6 _pdbx_chem_comp_pcm.modified_residue_id CYS _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Metal coordination" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom CU1 _pdbx_chem_comp_pcm.modified_residue_id_linking_atom SG _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? _pdbx_chem_comp_pcm.position "Amino-acid side chain" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CU6 "Create component" 2016-05-23 EBI CU6 "Other modification" 2016-06-02 RCSB CU6 "Initial release" 2016-07-20 RCSB CU6 "Other modification" 2026-07-08 RCSB CU6 "Other modification" 2026-07-17 RCSB CU6 "Other modification" 2026-07-31 RCSB #