data_SI9 # _chem_comp.id SI9 _chem_comp.name "[CuII(biot-bu-dpea)]2+" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H40 Cu N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-26 _chem_comp.pdbx_modified_date 2016-07-15 _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 588.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SI9 _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 Y _chem_comp.pdbx_model_coordinates_db_code 5K68 _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 SI9 O3 O1 O 0 1 N N N 14.301 29.422 -8.237 ? ? ? O3 SI9 1 SI9 C9 C1 C 0 1 N N N 15.544 29.334 -8.509 ? ? ? C9 SI9 2 SI9 N1 N1 N 0 1 N N N 16.528 29.508 -7.609 ? ? ? N1 SI9 3 SI9 N2 N2 N 0 1 N N N 16.045 29.117 -9.733 ? ? ? N2 SI9 4 SI9 C10 C2 C 0 1 N N S 17.531 29.100 -9.715 ? ? ? C10 SI9 5 SI9 C8 C3 C 0 1 N N R 17.852 29.373 -8.172 ? ? ? C8 SI9 6 SI9 C7 C4 C 0 1 N N N 18.599 28.133 -7.615 ? ? ? C7 SI9 7 SI9 S1 S1 S 0 1 N N N 17.984 26.739 -8.619 ? ? ? S1 SI9 8 SI9 C6 C5 C 0 1 N N S 18.110 27.753 -10.127 ? ? ? C6 SI9 9 SI9 C5 C6 C 0 1 N N N 17.489 27.136 -11.385 ? ? ? C5 SI9 10 SI9 C4 C7 C 0 1 N N N 18.367 26.019 -11.965 ? ? ? C4 SI9 11 SI9 C3 C8 C 0 1 N N N 17.654 25.360 -13.201 ? ? ? C3 SI9 12 SI9 C2 C9 C 0 1 N N N 18.537 24.254 -13.819 ? ? ? C2 SI9 13 SI9 C1 C10 C 0 1 N N N 19.870 24.815 -14.391 ? ? ? C1 SI9 14 SI9 N6 N3 N 0 1 N N N 20.982 24.075 -14.117 ? ? ? N6 SI9 15 SI9 O1 O2 O 0 1 N N N 19.847 25.892 -15.066 ? ? ? O1 SI9 16 SI9 C28 C11 C 0 1 N N N 22.313 24.731 -14.517 ? ? ? C28 SI9 17 SI9 C27 C12 C 0 1 N N N 22.656 24.099 -15.861 ? ? ? C27 SI9 18 SI9 C12 C13 C 0 1 N N N 23.977 24.866 -16.285 ? ? ? C12 SI9 19 SI9 C11 C14 C 0 1 N N N 24.893 24.241 -17.386 ? ? ? C11 SI9 20 SI9 N3 N4 N 0 1 N N N 26.430 24.392 -17.111 ? ? ? N3 SI9 21 SI9 CU1 CU1 CU 0 0 N N N 27.097 23.922 -14.982 ? ? ? CU1 SI9 22 SI9 N5 N5 N 0 1 Y N N 27.311 25.991 -14.661 ? ? ? N5 SI9 23 SI9 N4 N6 N 0 1 Y N N 28.943 23.288 -15.805 ? ? ? N4 SI9 24 SI9 C26 C15 C 0 1 N N N 26.665 25.789 -17.661 ? ? ? C26 SI9 25 SI9 C25 C16 C 0 1 N N N 26.182 26.990 -16.792 ? ? ? C25 SI9 26 SI9 C24 C17 C 0 1 Y N N 26.924 27.086 -15.447 ? ? ? C24 SI9 27 SI9 C23 C18 C 0 1 Y N N 27.234 28.372 -15.012 ? ? ? C23 SI9 28 SI9 C22 C19 C 0 1 Y N N 27.929 28.366 -13.827 ? ? ? C22 SI9 29 SI9 C21 C20 C 0 1 Y N N 28.295 27.206 -13.128 ? ? ? C21 SI9 30 SI9 C20 C21 C 0 1 Y N N 27.981 26.016 -13.523 ? ? ? C20 SI9 31 SI9 C19 C22 C 0 1 N N N 27.044 23.570 -18.205 ? ? ? C19 SI9 32 SI9 C18 C23 C 0 1 N N N 27.577 22.231 -17.683 ? ? ? C18 SI9 33 SI9 C17 C24 C 0 1 Y N N 28.906 22.505 -16.977 ? ? ? C17 SI9 34 SI9 C16 C25 C 0 1 Y N N 30.070 22.008 -17.595 ? ? ? C16 SI9 35 SI9 C15 C26 C 0 1 Y N N 31.272 22.263 -16.937 ? ? ? C15 SI9 36 SI9 C14 C27 C 0 1 Y N N 31.269 23.064 -15.787 ? ? ? C14 SI9 37 SI9 C13 C28 C 0 1 Y N N 30.125 23.585 -15.121 ? ? ? C13 SI9 38 SI9 H1 H1 H 0 1 N N N 16.360 29.711 -6.644 ? ? ? H1 SI9 39 SI9 H2 H2 H 0 1 N N N 15.490 28.984 -10.554 ? ? ? H2 SI9 40 SI9 H3 H3 H 0 1 N N N 17.948 29.910 -10.331 ? ? ? H3 SI9 41 SI9 H4 H4 H 0 1 N N N 18.458 30.285 -8.060 ? ? ? H4 SI9 42 SI9 H5 H5 H 0 1 N N N 18.361 27.981 -6.552 ? ? ? H5 SI9 43 SI9 H6 H6 H 0 1 N N N 19.686 28.248 -7.735 ? ? ? H6 SI9 44 SI9 H7 H7 H 0 1 N N N 19.189 27.879 -10.302 ? ? ? H7 SI9 45 SI9 H8 H8 H 0 1 N N N 17.366 27.923 -12.144 ? ? ? H8 SI9 46 SI9 H9 H9 H 0 1 N N N 16.505 26.718 -11.128 ? ? ? H9 SI9 47 SI9 H10 H10 H 0 1 N N N 18.539 25.254 -11.194 ? ? ? H10 SI9 48 SI9 H11 H11 H 0 1 N N N 19.331 26.442 -12.284 ? ? ? H11 SI9 49 SI9 H12 H12 H 0 1 N N N 17.460 26.133 -13.960 ? ? ? H12 SI9 50 SI9 H13 H13 H 0 1 N N N 16.700 24.920 -12.874 ? ? ? H13 SI9 51 SI9 H14 H14 H 0 1 N N N 17.979 23.769 -14.633 ? ? ? H14 SI9 52 SI9 H15 H15 H 0 1 N N N 18.770 23.512 -13.042 ? ? ? H15 SI9 53 SI9 H16 H16 H 0 1 N N N 20.935 23.173 -13.688 ? ? ? H16 SI9 54 SI9 H17 H17 H 0 1 N N N 23.094 24.513 -13.773 ? ? ? H17 SI9 55 SI9 H18 H18 H 0 1 N N N 22.196 25.820 -14.617 ? ? ? H18 SI9 56 SI9 H19 H19 H 0 1 N N N 21.851 24.263 -16.593 ? ? ? H19 SI9 57 SI9 H20 H20 H 0 1 N N N 22.841 23.020 -15.755 ? ? ? H20 SI9 58 SI9 H21 H21 H 0 1 N N N 24.591 24.977 -15.379 ? ? ? H21 SI9 59 SI9 H22 H22 H 0 1 N N N 23.672 25.860 -16.645 ? ? ? H22 SI9 60 SI9 H23 H23 H 0 1 N N N 24.665 24.732 -18.343 ? ? ? H23 SI9 61 SI9 H24 H24 H 0 1 N N N 24.660 23.168 -17.459 ? ? ? H24 SI9 62 SI9 H25 H25 H 0 1 N N N 27.748 25.906 -17.814 ? ? ? H25 SI9 63 SI9 H26 H26 H 0 1 N N N 26.149 25.854 -18.630 ? ? ? H26 SI9 64 SI9 H27 H27 H 0 1 N N N 26.350 27.921 -17.354 ? ? ? H27 SI9 65 SI9 H28 H28 H 0 1 N N N 25.107 26.871 -16.593 ? ? ? H28 SI9 66 SI9 H29 H29 H 0 1 N N N 26.960 29.270 -15.545 ? ? ? H29 SI9 67 SI9 H30 H30 H 0 1 N N N 28.213 29.319 -13.405 ? ? ? H30 SI9 68 SI9 H31 H31 H 0 1 N N N 28.866 27.312 -12.217 ? ? ? H31 SI9 69 SI9 H32 H32 H 0 1 N N N 28.242 25.124 -12.973 ? ? ? H32 SI9 70 SI9 H33 H33 H 0 1 N N N 27.876 24.135 -18.650 ? ? ? H33 SI9 71 SI9 H34 H34 H 0 1 N N N 26.282 23.374 -18.973 ? ? ? H34 SI9 72 SI9 H35 H35 H 0 1 N N N 26.859 21.792 -16.974 ? ? ? H35 SI9 73 SI9 H36 H36 H 0 1 N N N 27.734 21.537 -18.522 ? ? ? H36 SI9 74 SI9 H37 H37 H 0 1 N N N 30.033 21.461 -18.525 ? ? ? H37 SI9 75 SI9 H38 H38 H 0 1 N N N 32.197 21.847 -17.310 ? ? ? H38 SI9 76 SI9 H39 H39 H 0 1 N N N 32.232 23.310 -15.364 ? ? ? H39 SI9 77 SI9 H40 H40 H 0 1 N N N 30.165 24.143 -14.197 ? ? ? H40 SI9 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 SI9 C19 C18 SING N N 1 SI9 C19 N3 SING N N 2 SI9 C18 C17 SING N N 3 SI9 C26 N3 SING N N 4 SI9 C26 C25 SING N N 5 SI9 C16 C17 DOUB Y N 6 SI9 C16 C15 SING Y N 7 SI9 C11 N3 SING N N 8 SI9 C11 C12 SING N N 9 SI9 N3 CU1 SING N N 10 SI9 C17 N4 SING Y N 11 SI9 C15 C14 DOUB Y N 12 SI9 C25 C24 SING N N 13 SI9 C12 C27 SING N N 14 SI9 C27 C28 SING N N 15 SI9 N4 C13 DOUB Y N 16 SI9 N4 CU1 SING N N 17 SI9 C14 C13 SING Y N 18 SI9 C24 C23 DOUB Y N 19 SI9 C24 N5 SING Y N 20 SI9 O1 C1 DOUB N N 21 SI9 C23 C22 SING Y N 22 SI9 CU1 N5 SING N N 23 SI9 N5 C20 DOUB Y N 24 SI9 C28 N6 SING N N 25 SI9 C1 N6 SING N N 26 SI9 C1 C2 SING N N 27 SI9 C22 C21 DOUB Y N 28 SI9 C2 C3 SING N N 29 SI9 C20 C21 SING Y N 30 SI9 C3 C4 SING N N 31 SI9 C4 C5 SING N N 32 SI9 C5 C6 SING N N 33 SI9 C6 C10 SING N N 34 SI9 C6 S1 SING N N 35 SI9 N2 C10 SING N N 36 SI9 N2 C9 SING N N 37 SI9 C10 C8 SING N N 38 SI9 S1 C7 SING N N 39 SI9 C9 O3 DOUB N N 40 SI9 C9 N1 SING N N 41 SI9 C8 C7 SING N N 42 SI9 C8 N1 SING N N 43 SI9 N1 H1 SING N N 44 SI9 N2 H2 SING N N 45 SI9 C10 H3 SING N N 46 SI9 C8 H4 SING N N 47 SI9 C7 H5 SING N N 48 SI9 C7 H6 SING N N 49 SI9 C6 H7 SING N N 50 SI9 C5 H8 SING N N 51 SI9 C5 H9 SING N N 52 SI9 C4 H10 SING N N 53 SI9 C4 H11 SING N N 54 SI9 C3 H12 SING N N 55 SI9 C3 H13 SING N N 56 SI9 C2 H14 SING N N 57 SI9 C2 H15 SING N N 58 SI9 N6 H16 SING N N 59 SI9 C28 H17 SING N N 60 SI9 C28 H18 SING N N 61 SI9 C27 H19 SING N N 62 SI9 C27 H20 SING N N 63 SI9 C12 H21 SING N N 64 SI9 C12 H22 SING N N 65 SI9 C11 H23 SING N N 66 SI9 C11 H24 SING N N 67 SI9 C26 H25 SING N N 68 SI9 C26 H26 SING N N 69 SI9 C25 H27 SING N N 70 SI9 C25 H28 SING N N 71 SI9 C23 H29 SING N N 72 SI9 C22 H30 SING N N 73 SI9 C21 H31 SING N N 74 SI9 C20 H32 SING N N 75 SI9 C19 H33 SING N N 76 SI9 C19 H34 SING N N 77 SI9 C18 H35 SING N N 78 SI9 C18 H36 SING N N 79 SI9 C16 H37 SING N N 80 SI9 C15 H38 SING N N 81 SI9 C14 H39 SING N N 82 SI9 C13 H40 SING N N 83 # # 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 SI9 InChI InChI 1.03 "InChI=1S/C28H40N6O2S.Cu/c35-26(12-2-1-11-25-27-24(21-37-25)32-28(36)33-27)31-17-7-8-18-34(19-13-22-9-3-5-15-29-22)20-14-23-10-4-6-16-30-23;/h3-6,9-10,15-16,24-25,27H,1-2,7-8,11-14,17-21H2,(H,31,35)(H2,32,33,36);/t24-,25-,27-;/m0./s1" SI9 InChIKey InChI 1.03 QOBKFHSZBSMICN-PBQYMGKRSA-N SI9 SMILES_CANONICAL CACTVS 3.385 "[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCN(CCc3ccccn3)CCc4ccccn4" SI9 SMILES CACTVS 3.385 "[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCN(CCc3ccccn3)CCc4ccccn4" SI9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=CC=CC=C41)CCCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6" SI9 SMILES "OpenEye OEToolkits" 2.0.5 "C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=CC=CC=C41)CCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SI9 "Create component" 2016-05-26 EBI SI9 "Other modification" 2016-06-02 RCSB SI9 "Initial release" 2016-07-20 RCSB ##