data_S18 # _chem_comp.id S18 _chem_comp.name "[N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](azido)copper" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H37 Cu N9 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-02 _chem_comp.pdbx_modified_date 2018-04-13 _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 603.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S18 _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 5VKX _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 S18 O1 O1 O 0 1 N N N 14.360 29.561 -8.272 14.360 29.561 -8.272 O1 S18 1 S18 C1 C1 C 0 1 N N N 15.643 29.441 -8.537 15.643 29.441 -8.537 C1 S18 2 S18 N2 N1 N 0 1 N N N 16.059 29.245 -9.746 16.059 29.245 -9.746 N2 S18 3 S18 N1 N2 N 0 1 N N N 16.484 29.626 -7.569 16.484 29.626 -7.569 N1 S18 4 S18 C2 C2 C 0 1 N N R 17.818 29.516 -8.169 17.818 29.516 -8.169 C2 S18 5 S18 C4 C3 C 0 1 N N S 17.543 29.239 -9.730 17.543 29.239 -9.730 C4 S18 6 S18 C3 C4 C 0 1 N N N 18.612 28.228 -7.681 18.612 28.228 -7.681 C3 S18 7 S18 S1 S1 S 0 1 N N N 17.990 26.849 -8.617 17.990 26.849 -8.617 S1 S18 8 S18 C5 C5 C 0 1 N N S 18.099 27.834 -10.145 18.099 27.834 -10.145 C5 S18 9 S18 C6 C6 C 0 1 N N N 17.480 27.264 -11.434 17.480 27.264 -11.434 C6 S18 10 S18 C7 C7 C 0 1 N N N 18.332 26.124 -11.959 18.332 26.124 -11.959 C7 S18 11 S18 C8 C8 C 0 1 N N N 17.637 25.498 -13.221 17.637 25.498 -13.221 C8 S18 12 S18 C9 C9 C 0 1 N N N 18.492 24.401 -13.872 18.492 24.401 -13.872 C9 S18 13 S18 C10 C10 C 0 1 N N N 19.816 24.971 -14.346 19.816 24.971 -14.346 C10 S18 14 S18 O2 O2 O 0 1 N N N 19.869 26.022 -14.997 19.869 26.022 -14.997 O2 S18 15 S18 N3 N3 N 0 1 N N N 20.899 24.261 -14.000 20.899 24.261 -14.000 N3 S18 16 S18 C11 C11 C 0 1 N N N 22.196 25.019 -14.041 22.196 25.019 -14.041 C11 S18 17 S18 C12 C12 C 0 1 N N N 22.668 24.828 -15.493 22.668 24.828 -15.493 C12 S18 18 S18 C13 C13 C 0 1 N N N 24.909 25.664 -14.698 24.909 25.664 -14.698 C13 S18 19 S18 C14 C14 C 0 1 N N N 26.321 26.131 -15.133 26.321 26.131 -15.133 C14 S18 20 S18 C15 C15 C 0 1 Y N N 26.844 24.991 -15.965 26.844 24.991 -15.965 C15 S18 21 S18 C19 C16 C 0 1 Y N N 28.096 24.335 -15.466 28.096 24.335 -15.466 C19 S18 22 S18 C18 C17 C 0 1 Y N N 28.628 23.237 -16.237 28.628 23.237 -16.237 C18 S18 23 S18 C17 C18 C 0 1 Y N N 27.905 22.847 -17.430 27.905 22.847 -17.430 C17 S18 24 S18 C16 C19 C 0 1 Y N N 26.687 23.567 -17.839 26.687 23.567 -17.839 C16 S18 25 S18 N5 N4 N 0 1 Y N N 26.176 24.561 -17.087 26.176 24.561 -17.087 N5 S18 26 S18 CU1 CU1 CU 0 0 N N N 24.447 25.475 -17.868 24.447 25.475 -17.868 CU1 S18 27 S18 N7 N5 N 0 1 N N N 23.855 23.670 -18.351 23.855 23.670 -18.351 N7 S18 28 S18 N8 N6 N 1 1 N N N 22.871 23.090 -18.467 22.871 23.090 -18.467 N8 S18 29 S18 N9 N7 N -1 1 N N N 21.925 22.477 -18.545 21.925 22.477 -18.545 N9 S18 30 S18 N4 N8 N 0 1 N N N 23.923 25.720 -15.845 23.923 25.720 -15.845 N4 S18 31 S18 C20 C20 C 0 1 N N N 23.662 27.195 -15.767 23.662 27.195 -15.767 C20 S18 32 S18 C21 C21 C 0 1 N N N 22.507 27.809 -16.590 22.507 27.809 -16.590 C21 S18 33 S18 C22 C22 C 0 1 Y N N 22.283 27.412 -18.041 22.283 27.412 -18.041 C22 S18 34 S18 N6 N9 N 0 1 Y N N 22.852 26.384 -18.644 22.852 26.384 -18.644 N6 S18 35 S18 C26 C23 C 0 1 Y N N 21.161 28.110 -18.705 21.161 28.110 -18.705 C26 S18 36 S18 C25 C24 C 0 1 Y N N 20.783 27.715 -20.053 20.783 27.715 -20.053 C25 S18 37 S18 C24 C25 C 0 1 Y N N 21.532 26.669 -20.729 21.532 26.669 -20.729 C24 S18 38 S18 C23 C26 C 0 1 Y N N 22.622 26.039 -19.964 22.622 26.039 -19.964 C23 S18 39 S18 H1 H1 H 0 1 N N N 15.481 29.119 -10.552 15.481 29.119 -10.552 H1 S18 40 S18 H2 H2 H 0 1 N N N 16.268 29.807 -6.609 16.268 29.807 -6.609 H2 S18 41 S18 H3 H3 H 0 1 N N N 18.422 30.425 -8.036 18.422 30.425 -8.036 H3 S18 42 S18 H4 H4 H 0 1 N N N 17.975 30.039 -10.349 17.975 30.039 -10.349 H4 S18 43 S18 H5 H5 H 0 1 N N N 18.441 28.063 -6.607 18.441 28.063 -6.607 H5 S18 44 S18 H6 H6 H 0 1 N N N 19.689 28.355 -7.866 19.689 28.355 -7.866 H6 S18 45 S18 H7 H7 H 0 1 N N N 19.178 27.953 -10.323 19.178 27.953 -10.323 H7 S18 46 S18 H8 H8 H 0 1 N N N 17.425 28.058 -12.194 17.425 28.058 -12.194 H8 S18 47 S18 H9 H9 H 0 1 N N N 16.467 26.893 -11.218 16.467 26.892 -11.218 H9 S18 48 S18 H10 H10 H 0 1 N N N 18.439 25.356 -11.179 18.439 25.356 -11.179 H10 S18 49 S18 H11 H11 H 0 1 N N N 19.326 26.505 -12.237 19.326 26.505 -12.237 H11 S18 50 S18 H12 H12 H 0 1 N N N 17.461 26.294 -13.959 17.461 26.294 -13.959 H12 S18 51 S18 H13 H13 H 0 1 N N N 16.675 25.062 -12.915 16.675 25.062 -12.915 H13 S18 52 S18 H14 H14 H 0 1 N N N 17.950 23.982 -14.732 17.949 23.982 -14.732 H14 S18 53 S18 H15 H15 H 0 1 N N N 18.683 23.606 -13.136 18.683 23.606 -13.136 H15 S18 54 S18 H16 H16 H 0 1 N N N 20.848 23.298 -13.734 20.848 23.298 -13.734 H16 S18 55 S18 H17 H17 H 0 1 N N N 22.922 24.597 -13.331 22.923 24.597 -13.331 H17 S18 56 S18 H18 H18 H 0 1 N N N 22.038 26.084 -13.814 22.038 26.084 -13.814 H18 S18 57 S18 H19 H19 H 0 1 N N N 21.844 25.097 -16.170 21.844 25.097 -16.170 H19 S18 58 S18 H20 H20 H 0 1 N N N 22.934 23.771 -15.641 22.934 23.771 -15.641 H20 S18 59 S18 H21 H21 H 0 1 N N N 24.551 26.317 -13.888 24.551 26.317 -13.888 H21 S18 60 S18 H22 H22 H 0 1 N N N 24.973 24.628 -14.333 24.973 24.628 -14.333 H22 S18 61 S18 H23 H23 H 0 1 N N N 26.963 26.302 -14.256 26.963 26.302 -14.256 H23 S18 62 S18 H24 H24 H 0 1 N N N 26.261 27.054 -15.729 26.261 27.054 -15.729 H24 S18 63 S18 H25 H25 H 0 1 N N N 28.582 24.672 -14.562 28.582 24.672 -14.562 H25 S18 64 S18 H26 H26 H 0 1 N N N 29.530 22.726 -15.936 29.531 22.726 -15.936 H26 S18 65 S18 H27 H27 H 0 1 N N N 28.263 22.020 -18.026 28.263 22.020 -18.025 H27 S18 66 S18 H28 H28 H 0 1 N N N 26.194 23.293 -18.760 26.194 23.293 -18.760 H28 S18 67 S18 H29 H29 H 0 1 N N N 21.019 22.856 -18.620 21.019 22.856 -18.620 H29 S18 68 S18 H30 H30 H 0 1 N N N 24.586 27.700 -16.086 24.586 27.700 -16.086 H30 S18 69 S18 H31 H31 H 0 1 N N N 23.462 27.429 -14.711 23.462 27.429 -14.711 H31 S18 70 S18 H32 H32 H 0 1 N N N 22.663 28.898 -16.584 22.663 28.898 -16.584 H32 S18 71 S18 H33 H33 H 0 1 N N N 21.578 27.569 -16.053 21.578 27.569 -16.053 H33 S18 72 S18 H34 H34 H 0 1 N N N 20.630 28.901 -18.197 20.630 28.901 -18.197 H34 S18 73 S18 H35 H35 H 0 1 N N N 19.952 28.195 -20.548 19.952 28.195 -20.548 H35 S18 74 S18 H36 H36 H 0 1 N N N 21.301 26.369 -21.740 21.301 26.369 -21.740 H36 S18 75 S18 H37 H37 H 0 1 N N N 23.249 25.299 -20.439 23.249 25.299 -20.439 H37 S18 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 S18 C24 C25 DOUB Y N 1 S18 C24 C23 SING Y N 2 S18 C25 C26 SING Y N 3 S18 C23 N6 DOUB Y N 4 S18 C26 C22 DOUB Y N 5 S18 N6 C22 SING Y N 6 S18 N6 CU1 SING N N 7 S18 N9 N8 DOUB N N 8 S18 N8 N7 DOUB N N 9 S18 N7 CU1 SING N N 10 S18 C22 C21 SING N N 11 S18 CU1 N5 SING N N 12 S18 CU1 N4 SING N N 13 S18 C16 C17 DOUB Y N 14 S18 C16 N5 SING Y N 15 S18 C17 C18 SING Y N 16 S18 N5 C15 DOUB Y N 17 S18 C21 C20 SING N N 18 S18 C18 C19 DOUB Y N 19 S18 C15 C19 SING Y N 20 S18 C15 C14 SING N N 21 S18 N4 C20 SING N N 22 S18 N4 C12 SING N N 23 S18 N4 C13 SING N N 24 S18 C12 C11 SING N N 25 S18 C14 C13 SING N N 26 S18 O2 C10 DOUB N N 27 S18 C10 N3 SING N N 28 S18 C10 C9 SING N N 29 S18 C11 N3 SING N N 30 S18 C9 C8 SING N N 31 S18 C8 C7 SING N N 32 S18 C7 C6 SING N N 33 S18 C6 C5 SING N N 34 S18 C5 C4 SING N N 35 S18 C5 S1 SING N N 36 S18 N2 C4 SING N N 37 S18 N2 C1 SING N N 38 S18 C4 C2 SING N N 39 S18 S1 C3 SING N N 40 S18 C1 O1 DOUB N N 41 S18 C1 N1 SING N N 42 S18 C2 C3 SING N N 43 S18 C2 N1 SING N N 44 S18 N2 H1 SING N N 45 S18 N1 H2 SING N N 46 S18 C2 H3 SING N N 47 S18 C4 H4 SING N N 48 S18 C3 H5 SING N N 49 S18 C3 H6 SING N N 50 S18 C5 H7 SING N N 51 S18 C6 H8 SING N N 52 S18 C6 H9 SING N N 53 S18 C7 H10 SING N N 54 S18 C7 H11 SING N N 55 S18 C8 H12 SING N N 56 S18 C8 H13 SING N N 57 S18 C9 H14 SING N N 58 S18 C9 H15 SING N N 59 S18 N3 H16 SING N N 60 S18 C11 H17 SING N N 61 S18 C11 H18 SING N N 62 S18 C12 H19 SING N N 63 S18 C12 H20 SING N N 64 S18 C13 H21 SING N N 65 S18 C13 H22 SING N N 66 S18 C14 H23 SING N N 67 S18 C14 H24 SING N N 68 S18 C19 H25 SING N N 69 S18 C18 H26 SING N N 70 S18 C17 H27 SING N N 71 S18 C16 H28 SING N N 72 S18 N9 H29 SING N N 73 S18 C20 H30 SING N N 74 S18 C20 H31 SING N N 75 S18 C21 H32 SING N N 76 S18 C21 H33 SING N N 77 S18 C26 H34 SING N N 78 S18 C25 H35 SING N N 79 S18 C24 H36 SING N N 80 S18 C23 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 S18 InChI InChI 1.03 "InChI=1S/C26H36N6O2S.Cu.HN3/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;;1-3-2/h3-8,13-14,22-23,25H,1-2,9-12,15-19H2,(H,29,33)(H2,30,31,34);;1H/q;+1;-1/t22-,23-,25-;;/m0../s1" S18 InChIKey InChI 1.03 KONQVOWZMULWRO-HRKQCRCBSA-N S18 SMILES_CANONICAL CACTVS 3.385 "[Cu]N=[N+]=[NH-].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4" S18 SMILES CACTVS 3.385 "[Cu]N=[N+]=[NH-].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4" S18 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)N=[N+]=[NH-])CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6" S18 SMILES "OpenEye OEToolkits" 2.0.6 "C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)N=[N+]=[NH-])CCNC(=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 S18 "Create component" 2017-05-02 RCSB S18 "Modify name" 2017-05-03 RCSB S18 "Initial release" 2018-04-18 RCSB #