data_S31 # _chem_comp.id S31 _chem_comp.name "[N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}propyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](azido)(hydroxy)copper" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H39 Cu N9 O3 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 633.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S31 _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 5VL5 _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 S31 O2 O1 O 0 1 N N N 19.910 25.712 -15.046 ? ? ? O2 S31 1 S31 C10 C1 C 0 1 N N N 19.848 24.551 -14.405 ? ? ? C10 S31 2 S31 C9 C2 C 0 1 N N N 18.468 24.224 -13.742 ? ? ? C9 S31 3 S31 C8 C3 C 0 1 N N N 17.744 25.537 -13.325 ? ? ? C8 S31 4 S31 C7 C4 C 0 1 N N N 18.279 25.984 -11.963 ? ? ? C7 S31 5 S31 C6 C5 C 0 1 N N N 17.664 27.242 -11.452 ? ? ? C6 S31 6 S31 C5 C6 C 0 1 N N S 18.115 27.772 -10.095 ? ? ? C5 S31 7 S31 C4 C7 C 0 1 N N S 17.584 29.237 -9.697 ? ? ? C4 S31 8 S31 N2 N1 N 0 1 N N N 16.123 29.236 -9.776 ? ? ? N2 S31 9 S31 S1 S1 S 0 1 N N N 17.995 26.788 -8.648 ? ? ? S1 S31 10 S31 C3 C8 C 0 1 N N N 18.517 28.175 -7.726 ? ? ? C3 S31 11 S31 C2 C9 C 0 1 N N R 17.782 29.461 -8.135 ? ? ? C2 S31 12 S31 N1 N2 N 0 1 N N N 16.420 29.488 -7.569 ? ? ? N1 S31 13 S31 C1 C10 C 0 1 N N N 15.704 29.414 -8.594 ? ? ? C1 S31 14 S31 O1 O2 O 0 1 N N N 14.383 29.404 -8.302 ? ? ? O1 S31 15 S31 N3 N3 N 0 1 N N N 20.895 23.798 -14.207 ? ? ? N3 S31 16 S31 C11 C11 C 0 1 N N N 22.153 24.063 -15.053 ? ? ? C11 S31 17 S31 C12 C12 C 0 1 N N N 23.753 25.371 -15.578 ? ? ? C12 S31 18 S31 N4 N4 N 0 1 N N N 24.817 26.423 -15.448 ? ? ? N4 S31 19 S31 C27 C13 C 0 1 N N N 22.897 25.080 -14.204 ? ? ? C27 S31 20 S31 C13 C14 C 0 1 N N N 23.773 27.589 -15.495 ? ? ? C13 S31 21 S31 C20 C15 C 0 1 N N N 25.508 26.335 -14.288 ? ? ? C20 S31 22 S31 C21 C16 C 0 1 N N N 26.523 27.187 -14.154 ? ? ? C21 S31 23 S31 C22 C17 C 0 1 Y N N 27.631 26.964 -14.884 ? ? ? C22 S31 24 S31 C26 C18 C 0 1 Y N N 28.852 26.957 -14.290 ? ? ? C26 S31 25 S31 C25 C19 C 0 1 Y N N 29.962 26.806 -15.061 ? ? ? C25 S31 26 S31 C24 C20 C 0 1 Y N N 29.900 26.639 -16.409 ? ? ? C24 S31 27 S31 C23 C21 C 0 1 Y N N 28.688 26.651 -17.010 ? ? ? C23 S31 28 S31 N6 N5 N 0 1 Y N N 27.578 26.777 -16.238 ? ? ? N6 S31 29 S31 CU1 CU1 CU 0 0 N N N 25.830 26.854 -17.280 ? ? ? CU1 S31 30 S31 N8 N6 N 1 1 N N N 25.457 29.682 -18.229 ? ? ? N8 S31 31 S31 N9 N7 N 0 1 N N N 25.519 28.596 -17.889 ? ? ? N9 S31 32 S31 N7 N8 N -1 1 N N N 25.389 30.782 -18.580 ? ? ? N7 S31 33 S31 N5 N9 N 0 1 Y N N 24.047 26.982 -18.392 ? ? ? N5 S31 34 S31 C15 C22 C 0 1 Y N N 22.829 27.378 -17.952 ? ? ? C15 S31 35 S31 C14 C23 C 0 1 N N N 22.548 27.725 -16.494 ? ? ? C14 S31 36 S31 C16 C24 C 0 1 Y N N 24.270 26.684 -19.705 ? ? ? C16 S31 37 S31 C17 C25 C 0 1 Y N N 23.257 26.736 -20.600 ? ? ? C17 S31 38 S31 C18 C26 C 0 1 Y N N 22.028 27.108 -20.161 ? ? ? C18 S31 39 S31 C19 C27 C 0 1 Y N N 21.816 27.438 -18.852 ? ? ? C19 S31 40 S31 O3 O3 O 0 1 N N N 26.219 24.666 -17.841 ? ? ? O3 S31 41 S31 H1 H1 H 0 1 N N N 17.841 23.676 -14.461 ? ? ? H1 S31 42 S31 H2 H2 H 0 1 N N N 18.632 23.601 -12.850 ? ? ? H2 S31 43 S31 H3 H3 H 0 1 N N N 17.938 26.320 -14.073 ? ? ? H3 S31 44 S31 H4 H4 H 0 1 N N N 16.661 25.356 -13.256 ? ? ? H4 S31 45 S31 H5 H5 H 0 1 N N N 18.083 25.183 -11.235 ? ? ? H5 S31 46 S31 H6 H6 H 0 1 N N N 19.364 26.141 -12.052 ? ? ? H6 S31 47 S31 H7 H7 H 0 1 N N N 17.870 28.029 -12.193 ? ? ? H7 S31 48 S31 H8 H8 H 0 1 N N N 16.579 27.072 -11.390 ? ? ? H8 S31 49 S31 H9 H9 H 0 1 N N N 19.201 27.909 -10.201 ? ? ? H9 S31 50 S31 H10 H10 H 0 1 N N N 18.067 30.025 -10.294 ? ? ? H10 S31 51 S31 H11 H11 H 0 1 N N N 15.567 29.118 -10.599 ? ? ? H11 S31 52 S31 H12 H12 H 0 1 N N N 18.326 27.983 -6.660 ? ? ? H12 S31 53 S31 H13 H13 H 0 1 N N N 19.596 28.319 -7.885 ? ? ? H13 S31 54 S31 H14 H14 H 0 1 N N N 18.366 30.369 -7.923 ? ? ? H14 S31 55 S31 H15 H15 H 0 1 N N N 16.140 29.550 -6.611 ? ? ? H15 S31 56 S31 H16 H16 H 0 1 N N N 20.880 23.068 -13.524 ? ? ? H16 S31 57 S31 H17 H17 H 0 1 N N N 22.745 23.145 -15.187 ? ? ? H17 S31 58 S31 H18 H18 H 0 1 N N N 21.892 24.479 -16.037 ? ? ? H18 S31 59 S31 H19 H19 H 0 1 N N N 23.048 25.693 -16.359 ? ? ? H19 S31 60 S31 H20 H20 H 0 1 N N N 24.236 24.432 -15.885 ? ? ? H20 S31 61 S31 H21 H21 H 0 1 N N N 23.477 24.660 -13.369 ? ? ? H21 S31 62 S31 H22 H22 H 0 1 N N N 22.290 25.923 -13.841 ? ? ? H22 S31 63 S31 H23 H23 H 0 1 N N N 24.370 28.500 -15.651 ? ? ? H23 S31 64 S31 H24 H24 H 0 1 N N N 23.325 27.611 -14.490 ? ? ? H24 S31 65 S31 H25 H25 H 0 1 N N N 24.805 26.514 -13.461 ? ? ? H25 S31 66 S31 H26 H26 H 0 1 N N N 25.911 25.314 -14.211 ? ? ? H26 S31 67 S31 H27 H27 H 0 1 N N N 26.821 27.178 -13.095 ? ? ? H27 S31 68 S31 H28 H28 H 0 1 N N N 26.150 28.186 -14.422 ? ? ? H28 S31 69 S31 H29 H29 H 0 1 N N N 28.940 27.070 -13.220 ? ? ? H29 S31 70 S31 H30 H30 H 0 1 N N N 30.931 26.819 -14.584 ? ? ? H30 S31 71 S31 H31 H31 H 0 1 N N N 30.801 26.500 -16.989 ? ? ? H31 S31 72 S31 H32 H32 H 0 1 N N N 28.605 26.562 -18.083 ? ? ? H32 S31 73 S31 H33 H33 H 0 1 N N N 25.422 31.751 -18.410 ? ? ? H33 S31 74 S31 H34 H34 H 0 1 N N N 22.199 28.768 -16.458 ? ? ? H34 S31 75 S31 H35 H35 H 0 1 N N N 21.749 27.058 -16.138 ? ? ? H35 S31 76 S31 H36 H36 H 0 1 N N N 25.261 26.405 -20.031 ? ? ? H36 S31 77 S31 H37 H37 H 0 1 N N N 23.422 26.488 -21.638 ? ? ? H37 S31 78 S31 H38 H38 H 0 1 N N N 21.204 27.144 -20.858 ? ? ? H38 S31 79 S31 H39 H39 H 0 1 N N N 20.833 27.749 -18.531 ? ? ? H39 S31 80 # # 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 S31 C17 C18 DOUB Y N 1 S31 C17 C16 SING Y N 2 S31 C18 C19 SING Y N 3 S31 C16 N5 DOUB Y N 4 S31 C19 C15 DOUB Y N 5 S31 N7 N8 DOUB N N 6 S31 N5 C15 SING Y N 7 S31 N5 CU1 SING N N 8 S31 N8 N9 DOUB N N 9 S31 C15 C14 SING N N 10 S31 N9 CU1 SING N N 11 S31 O3 CU1 SING N N 12 S31 CU1 N6 SING N N 13 S31 CU1 N4 SING N N 14 S31 C23 C24 DOUB Y N 15 S31 C23 N6 SING Y N 16 S31 C14 C13 SING N N 17 S31 C24 C25 SING Y N 18 S31 N6 C22 DOUB Y N 19 S31 C12 N4 SING N N 20 S31 C12 C27 SING N N 21 S31 C13 N4 SING N N 22 S31 N4 C20 SING N N 23 S31 C25 C26 DOUB Y N 24 S31 C11 N3 SING N N 25 S31 C11 C27 SING N N 26 S31 O2 C10 DOUB N N 27 S31 C22 C26 SING Y N 28 S31 C22 C21 SING N N 29 S31 C10 N3 SING N N 30 S31 C10 C9 SING N N 31 S31 C20 C21 SING N N 32 S31 C9 C8 SING N N 33 S31 C8 C7 SING N N 34 S31 C7 C6 SING N N 35 S31 C6 C5 SING N N 36 S31 C5 C4 SING N N 37 S31 C5 S1 SING N N 38 S31 N2 C4 SING N N 39 S31 N2 C1 SING N N 40 S31 C4 C2 SING N N 41 S31 S1 C3 SING N N 42 S31 C1 O1 DOUB N N 43 S31 C1 N1 SING N N 44 S31 C2 C3 SING N N 45 S31 C2 N1 SING N N 46 S31 C9 H1 SING N N 47 S31 C9 H2 SING N N 48 S31 C8 H3 SING N N 49 S31 C8 H4 SING N N 50 S31 C7 H5 SING N N 51 S31 C7 H6 SING N N 52 S31 C6 H7 SING N N 53 S31 C6 H8 SING N N 54 S31 C5 H9 SING N N 55 S31 C4 H10 SING N N 56 S31 N2 H11 SING N N 57 S31 C3 H12 SING N N 58 S31 C3 H13 SING N N 59 S31 C2 H14 SING N N 60 S31 N1 H15 SING N N 61 S31 N3 H16 SING N N 62 S31 C11 H17 SING N N 63 S31 C11 H18 SING N N 64 S31 C12 H19 SING N N 65 S31 C12 H20 SING N N 66 S31 C27 H21 SING N N 67 S31 C27 H22 SING N N 68 S31 C13 H23 SING N N 69 S31 C13 H24 SING N N 70 S31 C20 H25 SING N N 71 S31 C20 H26 SING N N 72 S31 C21 H27 SING N N 73 S31 C21 H28 SING N N 74 S31 C26 H29 SING N N 75 S31 C25 H30 SING N N 76 S31 C24 H31 SING N N 77 S31 C23 H32 SING N N 78 S31 N7 H33 SING N N 79 S31 C14 H34 SING N N 80 S31 C14 H35 SING N N 81 S31 C16 H36 SING N N 82 S31 C17 H37 SING N N 83 S31 C18 H38 SING N N 84 S31 C19 H39 SING N N 85 # # 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 S31 InChI InChI 1.03 "InChI=1S/C27H38N6O2S.Cu.HN3.H2O/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;;1-3-2;/h3-6,8-9,14-15,23-24,26H,1-2,7,10-13,16-20H2,(H,30,34)(H2,31,32,35);;1H;1H2/q;+2;-1;/p-1/t23-,24-,26-;;;/m0.../s1" S31 InChIKey InChI 1.03 PEDLMSAQKQLGPS-RGZPRUOZSA-M S31 SMILES_CANONICAL CACTVS 3.385 "O.[Cu]N=[N+]=[NH-].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4" S31 SMILES CACTVS 3.385 "O.[Cu]N=[N+]=[NH-].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4" S31 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-])[O])CCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6" S31 SMILES "OpenEye OEToolkits" 2.0.6 "C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)(N=[N+]=[NH-])[O])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 S31 "Create component" 2017-05-02 RCSB S31 "Modify name" 2017-05-03 RCSB S31 "Initial release" 2018-04-18 RCSB ##