data_SI8 # _chem_comp.id SI8 _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)copper" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H37 Cu N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-06 _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 593.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SI8 _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 N _chem_comp.pdbx_model_coordinates_db_code 5WBA _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 SI8 CU1 CU1 CU 0 0 N N N 24.358 25.285 -17.656 24.358 25.285 -17.656 CU1 SI8 1 SI8 N6 N1 N 0 1 Y N N 22.918 26.180 -18.682 22.918 26.180 -18.682 N6 SI8 2 SI8 C23 C1 C 0 1 Y N N 22.823 25.980 -20.086 22.823 25.980 -20.086 C23 SI8 3 SI8 C24 C2 C 0 1 Y N N 21.814 26.614 -20.806 21.814 26.614 -20.806 C24 SI8 4 SI8 C25 C3 C 0 1 Y N N 20.899 27.445 -20.153 20.899 27.445 -20.153 C25 SI8 5 SI8 C26 C4 C 0 1 Y N N 20.984 27.659 -18.773 20.984 27.659 -18.773 C26 SI8 6 SI8 C22 C5 C 0 1 Y N N 21.990 27.039 -18.026 21.990 27.039 -18.026 C22 SI8 7 SI8 C21 C6 C 0 1 N N N 22.070 27.245 -16.529 22.070 27.245 -16.529 C21 SI8 8 SI8 C20 C7 C 0 1 N N N 23.492 27.001 -16.043 23.492 27.001 -16.043 C20 SI8 9 SI8 N4 N2 N 0 1 N N N 23.727 25.580 -15.774 23.727 25.580 -15.774 N4 SI8 10 SI8 N5 N3 N 0 1 Y N N 26.049 24.381 -17.114 26.049 24.381 -17.114 N5 SI8 11 SI8 C16 C8 C 0 1 Y N N 26.679 23.451 -17.987 26.679 23.451 -17.987 C16 SI8 12 SI8 C17 C9 C 0 1 Y N N 27.865 22.823 -17.594 27.865 22.823 -17.594 C17 SI8 13 SI8 C18 C10 C 0 1 Y N N 28.436 23.104 -16.346 28.436 23.104 -16.346 C18 SI8 14 SI8 C19 C11 C 0 1 Y N N 27.828 24.015 -15.480 27.828 24.015 -15.480 C19 SI8 15 SI8 C15 C12 C 0 1 Y N N 26.648 24.662 -15.854 26.648 24.662 -15.854 C15 SI8 16 SI8 C14 C13 C 0 1 N N N 25.990 25.625 -14.917 25.990 25.625 -14.917 C14 SI8 17 SI8 C13 C14 C 0 1 N N N 24.527 25.459 -14.585 24.527 25.459 -14.585 C13 SI8 18 SI8 C12 C15 C 0 1 N N N 22.474 24.847 -15.593 22.474 24.847 -15.593 C12 SI8 19 SI8 C11 C16 C 0 1 N N N 22.028 24.842 -14.123 22.028 24.842 -14.123 C11 SI8 20 SI8 N3 N4 N 0 1 N N N 20.857 24.010 -13.960 20.857 24.010 -13.960 N3 SI8 21 SI8 C10 C17 C 0 1 N N N 19.718 24.726 -14.180 19.718 24.726 -14.180 C10 SI8 22 SI8 O2 O1 O 0 1 N N N 19.746 25.890 -14.937 19.746 25.890 -14.937 O2 SI8 23 SI8 C9 C18 C 0 1 N N N 18.387 24.191 -13.677 18.387 24.191 -13.677 C9 SI8 24 SI8 C8 C19 C 0 1 N N N 17.553 25.336 -13.090 17.553 25.336 -13.090 C8 SI8 25 SI8 C7 C20 C 0 1 N N N 18.251 25.928 -11.861 18.251 25.928 -11.861 C7 SI8 26 SI8 C6 C21 C 0 1 N N N 17.382 27.027 -11.251 17.382 27.027 -11.251 C6 SI8 27 SI8 C5 C22 C 0 1 N N S 18.111 27.672 -10.061 18.111 27.672 -10.061 C5 SI8 28 SI8 C4 C23 C 0 1 N N S 17.438 28.984 -9.694 17.438 28.984 -9.694 C4 SI8 29 SI8 N2 N5 N 0 1 N N N 15.985 29.064 -9.689 15.985 29.064 -9.689 N2 SI8 30 SI8 S1 S1 S 0 1 N N N 17.885 26.688 -8.571 17.885 26.688 -8.571 S1 SI8 31 SI8 C3 C24 C 0 1 N N N 18.612 28.061 -7.679 18.612 28.061 -7.679 C3 SI8 32 SI8 C2 C25 C 0 1 N N R 17.740 29.224 -8.138 17.740 29.224 -8.138 C2 SI8 33 SI8 N1 N6 N 0 1 N N N 16.447 29.415 -7.540 16.447 29.415 -7.540 N1 SI8 34 SI8 C1 C26 C 0 1 N N N 15.509 29.326 -8.477 15.509 29.326 -8.477 C1 SI8 35 SI8 O1 O2 O 0 1 N N N 14.176 29.360 -8.202 14.176 29.360 -8.202 O1 SI8 36 SI8 O3 O3 O 0 1 N N N 23.618 23.600 -18.252 23.618 23.600 -18.252 O3 SI8 37 SI8 O4 O4 O 0 1 N N N 22.308 22.790 -18.355 22.308 22.790 -18.355 O4 SI8 38 SI8 H1 H1 H 0 1 N N N 23.530 25.339 -20.592 23.530 25.339 -20.592 H1 SI8 39 SI8 H2 H2 H 0 1 N N N 21.738 26.463 -21.873 21.738 26.463 -21.873 H2 SI8 40 SI8 H3 H3 H 0 1 N N N 20.117 27.928 -20.721 20.117 27.928 -20.721 H3 SI8 41 SI8 H4 H4 H 0 1 N N N 20.270 28.305 -18.283 20.270 28.305 -18.283 H4 SI8 42 SI8 H5 H5 H 0 1 N N N 21.775 28.277 -16.287 21.775 28.277 -16.287 H5 SI8 43 SI8 H6 H6 H 0 1 N N N 21.388 26.542 -16.028 21.389 26.542 -16.028 H6 SI8 44 SI8 H7 H7 H 0 1 N N N 24.198 27.341 -16.815 24.198 27.341 -16.815 H7 SI8 45 SI8 H8 H8 H 0 1 N N N 23.657 27.573 -15.118 23.657 27.573 -15.118 H8 SI8 46 SI8 H9 H9 H 0 1 N N N 26.243 23.231 -18.950 26.243 23.231 -18.950 H9 SI8 47 SI8 H10 H10 H 0 1 N N N 28.344 22.117 -18.257 28.344 22.117 -18.257 H10 SI8 48 SI8 H11 H11 H 0 1 N N N 29.352 22.613 -16.052 29.352 22.613 -16.052 H11 SI8 49 SI8 H12 H12 H 0 1 N N N 28.272 24.220 -14.517 28.272 24.220 -14.517 H12 SI8 50 SI8 H13 H13 H 0 1 N N N 26.541 25.574 -13.967 26.541 25.573 -13.967 H13 SI8 51 SI8 H14 H14 H 0 1 N N N 26.107 26.627 -15.355 26.107 26.627 -15.355 H14 SI8 52 SI8 H15 H15 H 0 1 N N N 24.228 26.236 -13.866 24.228 26.236 -13.866 H15 SI8 53 SI8 H16 H16 H 0 1 N N N 24.367 24.466 -14.140 24.367 24.466 -14.140 H16 SI8 54 SI8 H17 H17 H 0 1 N N N 21.691 25.323 -16.202 21.691 25.323 -16.202 H17 SI8 55 SI8 H18 H18 H 0 1 N N N 22.617 23.808 -15.926 22.617 23.808 -15.926 H18 SI8 56 SI8 H19 H19 H 0 1 N N N 22.843 24.449 -13.497 22.843 24.449 -13.497 H19 SI8 57 SI8 H20 H20 H 0 1 N N N 21.790 25.870 -13.812 21.790 25.870 -13.812 H20 SI8 58 SI8 H21 H21 H 0 1 N N N 20.879 23.040 -13.718 20.879 23.040 -13.718 H21 SI8 59 SI8 H22 H22 H 0 1 N N N 17.839 23.732 -14.513 17.839 23.732 -14.513 H22 SI8 60 SI8 H23 H23 H 0 1 N N N 18.568 23.435 -12.898 18.568 23.435 -12.898 H23 SI8 61 SI8 H24 H24 H 0 1 N N N 17.429 26.121 -13.850 17.429 26.121 -13.850 H24 SI8 62 SI8 H25 H25 H 0 1 N N N 16.565 24.951 -12.796 16.565 24.951 -12.796 H25 SI8 63 SI8 H26 H26 H 0 1 N N N 18.413 25.135 -11.116 18.413 25.135 -11.116 H26 SI8 64 SI8 H27 H27 H 0 1 N N N 19.220 26.353 -12.161 19.220 26.353 -12.161 H27 SI8 65 SI8 H28 H28 H 0 1 N N N 17.177 27.794 -12.012 17.177 27.794 -12.012 H28 SI8 66 SI8 H29 H29 H 0 1 N N N 16.433 26.591 -10.905 16.433 26.591 -10.905 H29 SI8 67 SI8 H30 H30 H 0 1 N N N 19.188 27.790 -10.248 19.188 27.790 -10.248 H30 SI8 68 SI8 H31 H31 H 0 1 N N N 17.876 29.809 -10.275 17.876 29.809 -10.275 H31 SI8 69 SI8 H32 H32 H 0 1 N N N 15.414 28.937 -10.500 15.414 28.937 -10.500 H32 SI8 70 SI8 H33 H33 H 0 1 N N N 18.544 27.914 -6.591 18.544 27.914 -6.591 H33 SI8 71 SI8 H34 H34 H 0 1 N N N 19.664 28.212 -7.963 19.664 28.212 -7.963 H34 SI8 72 SI8 H35 H35 H 0 1 N N N 18.325 30.151 -8.054 18.325 30.152 -8.054 H35 SI8 73 SI8 H36 H36 H 0 1 N N N 16.279 29.588 -6.569 16.279 29.588 -6.569 H36 SI8 74 SI8 H37 H37 H 0 1 N N N 22.486 21.948 -18.758 22.486 21.948 -18.758 H37 SI8 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 SI8 C24 C25 DOUB Y N 1 SI8 C24 C23 SING Y N 2 SI8 C25 C26 SING Y N 3 SI8 C23 N6 DOUB Y N 4 SI8 C26 C22 DOUB Y N 5 SI8 N6 C22 SING Y N 6 SI8 N6 CU1 SING N N 7 SI8 O4 O3 SING N N 8 SI8 O3 CU1 SING N N 9 SI8 C22 C21 SING N N 10 SI8 C16 C17 DOUB Y N 11 SI8 C16 N5 SING Y N 12 SI8 CU1 N5 SING N N 13 SI8 CU1 N4 SING N N 14 SI8 C17 C18 SING Y N 15 SI8 N5 C15 DOUB Y N 16 SI8 C21 C20 SING N N 17 SI8 C18 C19 DOUB Y N 18 SI8 C20 N4 SING N N 19 SI8 C15 C19 SING Y N 20 SI8 C15 C14 SING N N 21 SI8 N4 C12 SING N N 22 SI8 N4 C13 SING N N 23 SI8 C12 C11 SING N N 24 SI8 O2 C10 DOUB N N 25 SI8 C14 C13 SING N N 26 SI8 C10 N3 SING N N 27 SI8 C10 C9 SING N N 28 SI8 C11 N3 SING N N 29 SI8 C9 C8 SING N N 30 SI8 C8 C7 SING N N 31 SI8 C7 C6 SING N N 32 SI8 C6 C5 SING N N 33 SI8 C5 C4 SING N N 34 SI8 C5 S1 SING N N 35 SI8 C4 N2 SING N N 36 SI8 C4 C2 SING N N 37 SI8 N2 C1 SING N N 38 SI8 S1 C3 SING N N 39 SI8 C1 O1 DOUB N N 40 SI8 C1 N1 SING N N 41 SI8 C2 C3 SING N N 42 SI8 C2 N1 SING N N 43 SI8 C23 H1 SING N N 44 SI8 C24 H2 SING N N 45 SI8 C25 H3 SING N N 46 SI8 C26 H4 SING N N 47 SI8 C21 H5 SING N N 48 SI8 C21 H6 SING N N 49 SI8 C20 H7 SING N N 50 SI8 C20 H8 SING N N 51 SI8 C16 H9 SING N N 52 SI8 C17 H10 SING N N 53 SI8 C18 H11 SING N N 54 SI8 C19 H12 SING N N 55 SI8 C14 H13 SING N N 56 SI8 C14 H14 SING N N 57 SI8 C13 H15 SING N N 58 SI8 C13 H16 SING N N 59 SI8 C12 H17 SING N N 60 SI8 C12 H18 SING N N 61 SI8 C11 H19 SING N N 62 SI8 C11 H20 SING N N 63 SI8 N3 H21 SING N N 64 SI8 C9 H22 SING N N 65 SI8 C9 H23 SING N N 66 SI8 C8 H24 SING N N 67 SI8 C8 H25 SING N N 68 SI8 C7 H26 SING N N 69 SI8 C7 H27 SING N N 70 SI8 C6 H28 SING N N 71 SI8 C6 H29 SING N N 72 SI8 C5 H30 SING N N 73 SI8 C4 H31 SING N N 74 SI8 N2 H32 SING N N 75 SI8 C3 H33 SING N N 76 SI8 C3 H34 SING N N 77 SI8 C2 H35 SING N N 78 SI8 N1 H36 SING N N 79 SI8 O4 H37 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 SI8 SMILES ACDLabs 12.01 "[Cu]23(n1c(cccc1)CCN2(CCc4n3cccc4)CCNC(CCCCC6C5NC(NC5CS6)=O)=O)OO" SI8 InChI InChI 1.03 "InChI=1S/C26H36N6O2S.Cu.H2O2/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/q;+1;/p-1/t22-,23-,25-;;/m0../s1" SI8 InChIKey InChI 1.03 NDFWSJWUZXXNEK-HRKQCRCBSA-M SI8 SMILES_CANONICAL CACTVS 3.385 "OO[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4" SI8 SMILES CACTVS 3.385 "OO[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4" SI8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)OO)CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6" SI8 SMILES "OpenEye OEToolkits" 2.0.6 "C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)OO)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6" # 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 SI8 "SYSTEMATIC NAME" ACDLabs 12.01 "[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)copper" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SI8 "Create component" 2017-07-06 RCSB SI8 "Initial release" 2017-11-22 RCSB #