data_SI4 # _chem_comp.id SI4 _chem_comp.name "[CuII(biot-pr-dpea)]2+" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H38 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 574.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SI4 _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 5K67 _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 SI4 O3 O1 O 0 1 N N N 14.339 29.364 -8.287 ? ? ? O3 SI4 1 SI4 C9 C1 C 0 1 N N N 15.568 29.346 -8.578 ? ? ? C9 SI4 2 SI4 N1 N1 N 0 1 N N N 16.519 29.354 -7.664 ? ? ? N1 SI4 3 SI4 N2 N2 N 0 1 N N N 16.028 29.062 -9.780 ? ? ? N2 SI4 4 SI4 C10 C2 C 0 1 N N S 17.500 29.123 -9.731 ? ? ? C10 SI4 5 SI4 C8 C3 C 0 1 N N R 17.845 29.399 -8.232 ? ? ? C8 SI4 6 SI4 C7 C4 C 0 1 N N N 18.568 28.187 -7.641 ? ? ? C7 SI4 7 SI4 S1 S1 S 0 1 N N N 18.004 26.729 -8.617 ? ? ? S1 SI4 8 SI4 C6 C5 C 0 1 N N S 18.077 27.733 -10.113 ? ? ? C6 SI4 9 SI4 C5 C6 C 0 1 N N N 17.609 27.172 -11.452 ? ? ? C5 SI4 10 SI4 C4 C7 C 0 1 N N N 18.291 25.896 -11.964 ? ? ? C4 SI4 11 SI4 C3 C8 C 0 1 N N N 17.623 25.401 -13.288 ? ? ? C3 SI4 12 SI4 C2 C9 C 0 1 N N N 18.501 24.220 -13.733 ? ? ? C2 SI4 13 SI4 C1 C10 C 0 1 N N N 19.749 24.621 -14.459 ? ? ? C1 SI4 14 SI4 N6 N3 N 0 1 N N N 20.916 23.874 -14.205 ? ? ? N6 SI4 15 SI4 O2 O2 O 0 1 N N N 19.816 25.742 -15.022 ? ? ? O2 SI4 16 SI4 C27 C11 C 0 1 N N N 22.022 24.049 -15.243 ? ? ? C27 SI4 17 SI4 C12 C12 C 0 1 N N N 23.195 25.025 -15.117 ? ? ? C12 SI4 18 SI4 C11 C13 C 0 1 N N N 23.990 25.357 -16.399 ? ? ? C11 SI4 19 SI4 N3 N4 N 0 1 N N N 25.484 25.114 -16.560 ? ? ? N3 SI4 20 SI4 CU CU1 CU 0 0 N N N 26.427 24.302 -14.698 ? ? ? CU SI4 21 SI4 N5 N5 N 0 1 Y N N 27.172 26.142 -14.203 ? ? ? N5 SI4 22 SI4 N4 N6 N 0 1 Y N N 28.216 23.588 -15.753 ? ? ? N4 SI4 23 SI4 C26 C14 C 0 1 N N N 26.099 26.339 -17.232 ? ? ? C26 SI4 24 SI4 C25 C15 C 0 1 N N N 26.197 27.529 -16.315 ? ? ? C25 SI4 25 SI4 C24 C16 C 0 1 Y N N 26.977 27.287 -14.969 ? ? ? C24 SI4 26 SI4 C23 C17 C 0 1 Y N N 27.573 28.334 -14.425 ? ? ? C23 SI4 27 SI4 C22 C18 C 0 1 Y N N 28.292 28.189 -13.201 ? ? ? C22 SI4 28 SI4 C21 C19 C 0 1 Y N N 28.489 27.003 -12.456 ? ? ? C21 SI4 29 SI4 C20 C20 C 0 1 Y N N 27.841 25.947 -13.008 ? ? ? C20 SI4 30 SI4 C19 C21 C 0 1 N N N 25.693 24.260 -17.789 ? ? ? C19 SI4 31 SI4 C18 C22 C 0 1 N N N 26.604 23.027 -17.647 ? ? ? C18 SI4 32 SI4 C17 C23 C 0 1 Y N N 28.050 23.096 -17.036 ? ? ? C17 SI4 33 SI4 C16 C24 C 0 1 Y N N 29.233 22.603 -17.725 ? ? ? C16 SI4 34 SI4 C15 C25 C 0 1 Y N N 30.549 22.648 -17.169 ? ? ? C15 SI4 35 SI4 C14 C26 C 0 1 Y N N 30.737 23.158 -15.834 ? ? ? C14 SI4 36 SI4 C13 C27 C 0 1 Y N N 29.523 23.608 -15.199 ? ? ? C13 SI4 37 SI4 H1 H1 H 0 1 N N N 16.340 29.331 -6.680 ? ? ? H1 SI4 38 SI4 H2 H2 H 0 1 N N N 15.475 28.843 -10.584 ? ? ? H2 SI4 39 SI4 H3 H3 H 0 1 N N N 17.907 29.913 -10.380 ? ? ? H3 SI4 40 SI4 H4 H4 H 0 1 N N N 18.383 30.347 -8.083 ? ? ? H4 SI4 41 SI4 H5 H5 H 0 1 N N N 18.301 28.063 -6.581 ? ? ? H5 SI4 42 SI4 H6 H6 H 0 1 N N N 19.657 28.310 -7.733 ? ? ? H6 SI4 43 SI4 H7 H7 H 0 1 N N N 19.157 27.903 -10.237 ? ? ? H7 SI4 44 SI4 H8 H8 H 0 1 N N N 17.764 27.955 -12.209 ? ? ? H8 SI4 45 SI4 H9 H9 H 0 1 N N N 16.534 26.957 -11.361 ? ? ? H9 SI4 46 SI4 H10 H10 H 0 1 N N N 18.204 25.109 -11.200 ? ? ? H10 SI4 47 SI4 H11 H11 H 0 1 N N N 19.354 26.107 -12.153 ? ? ? H11 SI4 48 SI4 H12 H12 H 0 1 N N N 17.625 26.197 -14.047 ? ? ? H12 SI4 49 SI4 H13 H13 H 0 1 N N N 16.590 25.072 -13.104 ? ? ? H13 SI4 50 SI4 H14 H14 H 0 1 N N N 17.905 23.579 -14.400 ? ? ? H14 SI4 51 SI4 H15 H15 H 0 1 N N N 18.791 23.649 -12.838 ? ? ? H15 SI4 52 SI4 H16 H16 H 0 1 N N N 21.012 23.277 -13.409 ? ? ? H16 SI4 53 SI4 H17 H17 H 0 1 N N N 21.509 24.326 -16.176 ? ? ? H17 SI4 54 SI4 H18 H18 H 0 1 N N N 23.903 24.597 -14.392 ? ? ? H18 SI4 55 SI4 H19 H19 H 0 1 N N N 23.843 26.433 -16.571 ? ? ? H19 SI4 56 SI4 H20 H20 H 0 1 N N N 23.506 24.787 -17.206 ? ? ? H20 SI4 57 SI4 H21 H21 H 0 1 N N N 27.111 26.078 -17.577 ? ? ? H21 SI4 58 SI4 H22 H22 H 0 1 N N N 25.477 26.614 -18.096 ? ? ? H22 SI4 59 SI4 H23 H23 H 0 1 N N N 26.707 28.336 -16.861 ? ? ? H23 SI4 60 SI4 H24 H24 H 0 1 N N N 25.175 27.846 -16.062 ? ? ? H24 SI4 61 SI4 H25 H25 H 0 1 N N N 27.516 29.299 -14.907 ? ? ? H25 SI4 62 SI4 H26 H26 H 0 1 N N N 28.736 29.087 -12.798 ? ? ? H26 SI4 63 SI4 H27 H27 H 0 1 N N N 29.084 26.945 -11.556 ? ? ? H27 SI4 64 SI4 H28 H28 H 0 1 N N N 27.847 24.980 -12.527 ? ? ? H28 SI4 65 SI4 H29 H29 H 0 1 N N N 26.127 24.903 -18.568 ? ? ? H29 SI4 66 SI4 H30 H30 H 0 1 N N N 24.705 23.904 -18.116 ? ? ? H30 SI4 67 SI4 H31 H31 H 0 1 N N N 26.047 22.309 -17.027 ? ? ? H31 SI4 68 SI4 H32 H32 H 0 1 N N N 26.723 22.620 -18.662 ? ? ? H32 SI4 69 SI4 H33 H33 H 0 1 N N N 29.110 22.180 -18.711 ? ? ? H33 SI4 70 SI4 H34 H34 H 0 1 N N N 31.395 22.303 -17.744 ? ? ? H34 SI4 71 SI4 H35 H35 H 0 1 N N N 31.702 23.199 -15.352 ? ? ? H35 SI4 72 SI4 H36 H36 H 0 1 N N N 29.618 24.001 -14.198 ? ? ? H36 SI4 73 SI4 H37 H37 H 0 1 N N N 22.478 23.055 -15.357 ? ? ? H37 SI4 74 SI4 H38 H38 H 0 1 N N N 22.795 25.971 -14.724 ? ? ? H38 SI4 75 # # 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 SI4 C19 C18 SING N N 1 SI4 C19 N3 SING N N 2 SI4 C16 C15 DOUB Y N 3 SI4 C16 C17 SING Y N 4 SI4 C18 C17 SING N N 5 SI4 C26 N3 SING N N 6 SI4 C26 C25 SING N N 7 SI4 C15 C14 SING Y N 8 SI4 C17 N4 DOUB Y N 9 SI4 N3 C11 SING N N 10 SI4 N3 CU SING N N 11 SI4 C11 C12 SING N N 12 SI4 C25 C24 SING N N 13 SI4 C14 C13 DOUB Y N 14 SI4 N4 C13 SING Y N 15 SI4 N4 CU SING N N 16 SI4 C27 C12 SING N N 17 SI4 C27 N6 SING N N 18 SI4 O2 C1 DOUB N N 19 SI4 C24 C23 DOUB Y N 20 SI4 C24 N5 SING Y N 21 SI4 CU N5 SING N N 22 SI4 C1 N6 SING N N 23 SI4 C1 C2 SING N N 24 SI4 C23 C22 SING Y N 25 SI4 N5 C20 DOUB Y N 26 SI4 C2 C3 SING N N 27 SI4 C3 C4 SING N N 28 SI4 C22 C21 DOUB Y N 29 SI4 C20 C21 SING Y N 30 SI4 C4 C5 SING N N 31 SI4 C5 C6 SING N N 32 SI4 C6 C10 SING N N 33 SI4 C6 S1 SING N N 34 SI4 N2 C10 SING N N 35 SI4 N2 C9 SING N N 36 SI4 C10 C8 SING N N 37 SI4 S1 C7 SING N N 38 SI4 C9 O3 DOUB N N 39 SI4 C9 N1 SING N N 40 SI4 C8 N1 SING N N 41 SI4 C8 C7 SING N N 42 SI4 N1 H1 SING N N 43 SI4 N2 H2 SING N N 44 SI4 C10 H3 SING N N 45 SI4 C8 H4 SING N N 46 SI4 C7 H5 SING N N 47 SI4 C7 H6 SING N N 48 SI4 C6 H7 SING N N 49 SI4 C5 H8 SING N N 50 SI4 C5 H9 SING N N 51 SI4 C4 H10 SING N N 52 SI4 C4 H11 SING N N 53 SI4 C3 H12 SING N N 54 SI4 C3 H13 SING N N 55 SI4 C2 H14 SING N N 56 SI4 C2 H15 SING N N 57 SI4 N6 H16 SING N N 58 SI4 C27 H17 SING N N 59 SI4 C12 H18 SING N N 60 SI4 C11 H19 SING N N 61 SI4 C11 H20 SING N N 62 SI4 C26 H21 SING N N 63 SI4 C26 H22 SING N N 64 SI4 C25 H23 SING N N 65 SI4 C25 H24 SING N N 66 SI4 C23 H25 SING N N 67 SI4 C22 H26 SING N N 68 SI4 C21 H27 SING N N 69 SI4 C20 H28 SING N N 70 SI4 C19 H29 SING N N 71 SI4 C19 H30 SING N N 72 SI4 C18 H31 SING N N 73 SI4 C18 H32 SING N N 74 SI4 C16 H33 SING N N 75 SI4 C15 H34 SING N N 76 SI4 C14 H35 SING N N 77 SI4 C13 H36 SING N N 78 SI4 C27 H37 SING N N 79 SI4 C12 H38 SING N N 80 # # 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 SI4 InChI InChI 1.03 "InChI=1S/C27H38N6O2S.Cu/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22;/h3-6,8-9,14-15,23-24,26H,1-2,7,10-13,16-20H2,(H,30,34)(H2,31,32,35);/t23-,24-,26-;/m0./s1" SI4 InChIKey InChI 1.03 NPWCVTSEWPDIKA-PEOCGFDUSA-N SI4 SMILES_CANONICAL CACTVS 3.385 "[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4" SI4 SMILES CACTVS 3.385 "[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4" SI4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=C1C=CC=C4)CCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6" SI4 SMILES "OpenEye OEToolkits" 2.0.5 "C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=C1C=CC=C4)CCCNC(=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 SI4 "Create component" 2016-05-26 EBI SI4 "Other modification" 2016-06-01 EBI SI4 "Other modification" 2016-06-02 RCSB SI4 "Initial release" 2016-07-20 RCSB ##