data_SI0 # _chem_comp.id SI0 _chem_comp.name "[N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydrogen peroxido-kappaO)hydroxycopper" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H37 Cu N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-15 _chem_comp.pdbx_modified_date 2017-11-17 _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 609.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SI0 _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 6ANX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 SI0 CU1 CU1 CU 0 0 N N N 24.433 25.341 -17.661 ? ? ? CU1 SI0 1 SI0 N6 N1 N 0 1 Y N N 22.953 26.267 -18.562 ? ? ? N6 SI0 2 SI0 C23 C1 C 0 1 Y N N 22.662 25.940 -19.938 ? ? ? C23 SI0 3 SI0 C24 C2 C 0 1 Y N N 21.646 26.619 -20.619 ? ? ? C24 SI0 4 SI0 C25 C3 C 0 1 Y N N 20.901 27.636 -19.976 ? ? ? C25 SI0 5 SI0 C26 C4 C 0 1 Y N N 21.185 27.985 -18.643 ? ? ? C26 SI0 6 SI0 C22 C5 C 0 1 Y N N 22.209 27.307 -17.935 ? ? ? C22 SI0 7 SI0 C21 C6 C 0 1 N N N 22.391 27.687 -16.477 ? ? ? C21 SI0 8 SI0 C20 C7 C 0 1 N N N 23.598 27.155 -15.692 ? ? ? C20 SI0 9 SI0 N4 N2 N 0 1 N N N 23.818 25.717 -15.740 ? ? ? N4 SI0 10 SI0 N5 N3 N 0 1 Y N N 26.127 24.551 -16.829 ? ? ? N5 SI0 11 SI0 C16 C8 C 0 1 Y N N 26.748 23.451 -17.516 ? ? ? C16 SI0 12 SI0 C17 C9 C 0 1 Y N N 27.944 22.818 -17.064 ? ? ? C17 SI0 13 SI0 C18 C10 C 0 1 Y N N 28.594 23.219 -15.888 ? ? ? C18 SI0 14 SI0 C19 C11 C 0 1 Y N N 28.019 24.274 -15.169 ? ? ? C19 SI0 15 SI0 C15 C12 C 0 1 Y N N 26.826 24.926 -15.625 ? ? ? C15 SI0 16 SI0 C14 C13 C 0 1 N N N 26.178 26.007 -14.843 ? ? ? C14 SI0 17 SI0 C13 C14 C 0 1 N N N 24.760 25.414 -14.661 ? ? ? C13 SI0 18 SI0 C12 C15 C 0 1 N N N 22.825 24.640 -15.484 ? ? ? C12 SI0 19 SI0 C11 C16 C 0 1 N N N 22.154 24.764 -14.137 ? ? ? C11 SI0 20 SI0 N3 N4 N 0 1 N N N 20.848 24.088 -13.952 ? ? ? N3 SI0 21 SI0 C10 C17 C 0 1 N N N 19.738 24.736 -14.185 ? ? ? C10 SI0 22 SI0 O2 O1 O 0 1 N N N 19.823 25.893 -14.902 ? ? ? O2 SI0 23 SI0 C9 C18 C 0 1 N N N 18.379 24.243 -13.817 ? ? ? C9 SI0 24 SI0 C8 C19 C 0 1 N N N 17.594 25.395 -13.148 ? ? ? C8 SI0 25 SI0 C7 C20 C 0 1 N N N 18.316 26.046 -11.984 ? ? ? C7 SI0 26 SI0 C6 C21 C 0 1 N N N 17.456 27.152 -11.363 ? ? ? C6 SI0 27 SI0 C5 C22 C 0 1 N N S 18.071 27.771 -10.097 ? ? ? C5 SI0 28 SI0 C4 C23 C 0 1 N N S 17.475 29.096 -9.689 ? ? ? C4 SI0 29 SI0 N2 N5 N 0 1 N N N 16.012 29.164 -9.720 ? ? ? N2 SI0 30 SI0 S1 S1 S 0 1 N N N 17.921 26.760 -8.594 ? ? ? S1 SI0 31 SI0 C3 C24 C 0 1 N N N 18.537 28.153 -7.668 ? ? ? C3 SI0 32 SI0 C2 C25 C 0 1 N N R 17.802 29.407 -8.185 ? ? ? C2 SI0 33 SI0 N1 N6 N 0 1 N N N 16.508 29.547 -7.564 ? ? ? N1 SI0 34 SI0 C1 C26 C 0 1 N N N 15.505 29.364 -8.441 ? ? ? C1 SI0 35 SI0 O1 O2 O 0 1 N N N 14.209 29.402 -8.240 ? ? ? O1 SI0 36 SI0 O3 O3 O 0 1 N N N 23.741 23.619 -18.217 ? ? ? O3 SI0 37 SI0 O4 O4 O 0 1 N N N 22.380 22.950 -18.374 ? ? ? O4 SI0 38 SI0 O5 O5 O 0 1 N N N 25.902 26.803 -19.235 ? ? ? O5 SI0 39 SI0 H1 H1 H 0 1 N N N 23.229 25.171 -20.442 ? ? ? H1 SI0 40 SI0 H2 H2 H 0 1 N N N 21.428 26.365 -21.646 ? ? ? H2 SI0 41 SI0 H3 H3 H 0 1 N N N 20.112 28.145 -20.510 ? ? ? H3 SI0 42 SI0 H4 H4 H 0 1 N N N 20.623 28.770 -18.159 ? ? ? H4 SI0 43 SI0 H5 H5 H 0 1 N N N 22.446 28.785 -16.439 ? ? ? H5 SI0 44 SI0 H6 H6 H 0 1 N N N 21.491 27.346 -15.945 ? ? ? H6 SI0 45 SI0 H7 H7 H 0 1 N N N 24.499 27.645 -16.090 ? ? ? H7 SI0 46 SI0 H8 H8 H 0 1 N N N 23.463 27.438 -14.638 ? ? ? H8 SI0 47 SI0 H9 H9 H 0 1 N N N 26.285 23.085 -18.421 ? ? ? H9 SI0 48 SI0 H10 H10 H 0 1 N N N 28.360 22.007 -17.644 ? ? ? H10 SI0 49 SI0 H11 H11 H 0 1 N N N 29.499 22.735 -15.551 ? ? ? H11 SI0 50 SI0 H12 H12 H 0 1 N N N 28.484 24.604 -14.252 ? ? ? H12 SI0 51 SI0 H13 H13 H 0 1 N N N 26.679 26.165 -13.877 ? ? ? H13 SI0 52 SI0 H14 H14 H 0 1 N N N 26.153 26.954 -15.402 ? ? ? H14 SI0 53 SI0 H15 H15 H 0 1 N N N 24.343 25.809 -13.723 ? ? ? H15 SI0 54 SI0 H16 H16 H 0 1 N N N 24.855 24.321 -14.588 ? ? ? H16 SI0 55 SI0 H17 H17 H 0 1 N N N 22.052 24.683 -16.266 ? ? ? H17 SI0 56 SI0 H18 H18 H 0 1 N N N 23.341 23.669 -15.531 ? ? ? H18 SI0 57 SI0 H19 H19 H 0 1 N N N 22.846 24.353 -13.387 ? ? ? H19 SI0 58 SI0 H20 H20 H 0 1 N N N 21.999 25.836 -13.945 ? ? ? H20 SI0 59 SI0 H21 H21 H 0 1 N N N 20.817 23.136 -13.649 ? ? ? H21 SI0 60 SI0 H22 H22 H 0 1 N N N 17.849 23.911 -14.722 ? ? ? H22 SI0 61 SI0 H23 H23 H 0 1 N N N 18.469 23.401 -13.115 ? ? ? H23 SI0 62 SI0 H24 H24 H 0 1 N N N 17.399 26.166 -13.908 ? ? ? H24 SI0 63 SI0 H25 H25 H 0 1 N N N 16.639 24.993 -12.780 ? ? ? H25 SI0 64 SI0 H26 H26 H 0 1 N N N 18.531 25.284 -11.220 ? ? ? H26 SI0 65 SI0 H27 H27 H 0 1 N N N 19.260 26.481 -12.343 ? ? ? H27 SI0 66 SI0 H28 H28 H 0 1 N N N 17.321 27.949 -12.110 ? ? ? H28 SI0 67 SI0 H29 H29 H 0 1 N N N 16.476 26.725 -11.101 ? ? ? H29 SI0 68 SI0 H30 H30 H 0 1 N N N 19.151 27.901 -10.260 ? ? ? H30 SI0 69 SI0 H31 H31 H 0 1 N N N 17.902 29.895 -10.313 ? ? ? H31 SI0 70 SI0 H32 H32 H 0 1 N N N 15.455 29.078 -10.546 ? ? ? H32 SI0 71 SI0 H33 H33 H 0 1 N N N 18.334 28.012 -6.596 ? ? ? H33 SI0 72 SI0 H34 H34 H 0 1 N N N 19.621 28.260 -7.825 ? ? ? H34 SI0 73 SI0 H35 H35 H 0 1 N N N 18.426 30.308 -8.092 ? ? ? H35 SI0 74 SI0 H36 H36 H 0 1 N N N 16.372 29.756 -6.595 ? ? ? H36 SI0 75 SI0 H37 H37 H 0 1 N N N 22.498 22.061 -18.687 ? ? ? H37 SI0 76 # # 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 SI0 C24 C25 DOUB Y N 1 SI0 C24 C23 SING Y N 2 SI0 C25 C26 SING Y N 3 SI0 C23 N6 DOUB Y N 4 SI0 C26 C22 DOUB Y N 5 SI0 N6 C22 SING Y N 6 SI0 N6 CU1 SING N N 7 SI0 O4 O3 SING N N 8 SI0 O3 CU1 SING N N 9 SI0 C22 C21 SING N N 10 SI0 CU1 N5 SING N N 11 SI0 CU1 N4 SING N N 12 SI0 C16 C17 DOUB Y N 13 SI0 C16 N5 SING Y N 14 SI0 C17 C18 SING Y N 15 SI0 N5 C15 DOUB Y N 16 SI0 C21 C20 SING N N 17 SI0 C18 C19 DOUB Y N 18 SI0 N4 C20 SING N N 19 SI0 N4 C12 SING N N 20 SI0 N4 C13 SING N N 21 SI0 C15 C19 SING Y N 22 SI0 C15 C14 SING N N 23 SI0 C12 C11 SING N N 24 SI0 O2 C10 DOUB N N 25 SI0 C14 C13 SING N N 26 SI0 C10 N3 SING N N 27 SI0 C10 C9 SING N N 28 SI0 C11 N3 SING N N 29 SI0 C9 C8 SING N N 30 SI0 C8 C7 SING N N 31 SI0 C7 C6 SING N N 32 SI0 C6 C5 SING N N 33 SI0 C5 C4 SING N N 34 SI0 C5 S1 SING N N 35 SI0 N2 C4 SING N N 36 SI0 N2 C1 SING N N 37 SI0 C4 C2 SING N N 38 SI0 S1 C3 SING N N 39 SI0 C1 O1 DOUB N N 40 SI0 C1 N1 SING N N 41 SI0 C2 C3 SING N N 42 SI0 C2 N1 SING N N 43 SI0 CU1 O5 SING N N 44 SI0 C23 H1 SING N N 45 SI0 C24 H2 SING N N 46 SI0 C25 H3 SING N N 47 SI0 C26 H4 SING N N 48 SI0 C21 H5 SING N N 49 SI0 C21 H6 SING N N 50 SI0 C20 H7 SING N N 51 SI0 C20 H8 SING N N 52 SI0 C16 H9 SING N N 53 SI0 C17 H10 SING N N 54 SI0 C18 H11 SING N N 55 SI0 C19 H12 SING N N 56 SI0 C14 H13 SING N N 57 SI0 C14 H14 SING N N 58 SI0 C13 H15 SING N N 59 SI0 C13 H16 SING N N 60 SI0 C12 H17 SING N N 61 SI0 C12 H18 SING N N 62 SI0 C11 H19 SING N N 63 SI0 C11 H20 SING N N 64 SI0 N3 H21 SING N N 65 SI0 C9 H22 SING N N 66 SI0 C9 H23 SING N N 67 SI0 C8 H24 SING N N 68 SI0 C8 H25 SING N N 69 SI0 C7 H26 SING N N 70 SI0 C7 H27 SING N N 71 SI0 C6 H28 SING N N 72 SI0 C6 H29 SING N N 73 SI0 C5 H30 SING N N 74 SI0 C4 H31 SING N N 75 SI0 N2 H32 SING N N 76 SI0 C3 H33 SING N N 77 SI0 C3 H34 SING N N 78 SI0 C2 H35 SING N N 79 SI0 N1 H36 SING N N 80 SI0 O4 H37 SING N N 81 # # 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 SI0 SMILES ACDLabs 12.01 "[Cu]23(n1c(cccc1)CCN2(CCc4n3cccc4)CCNC(CCCCC5C6C(CS5)NC(N6)=O)=O)(O)OO" SI0 InChI InChI 1.03 "InChI=1S/C26H36N6O2S.Cu.H2O2.H2O/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;;1-2;/h3-8,13-14,22-23,25H,1-2,9-12,15-19H2,(H,29,33)(H2,30,31,34);;1-2H;1H2/q;+2;;/p-2/t22-,23-,25-;;;/m0.../s1" SI0 InChIKey InChI 1.03 SVQNDSDGGJXXHV-GPELIKAGSA-L SI0 SMILES_CANONICAL CACTVS 3.385 "O.OO[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4" SI0 SMILES CACTVS 3.385 "O.OO[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4" SI0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)([O])OO)CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6" SI0 SMILES "OpenEye OEToolkits" 2.0.6 "C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)([O])OO)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6" # _pdbx_chem_comp_identifier.comp_id SI0 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "[N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydrogen peroxido-kappaO)hydroxycopper" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SI0 "Create component" 2017-08-15 RCSB SI0 "Initial release" 2017-11-22 RCSB ##