data_S32 # _chem_comp.id S32 _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](hydroxy)copper" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H38 Cu N6 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 590.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S32 _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 5VL8 _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 S32 O1 O1 O 0 1 N N N 14.245 29.343 -8.280 ? ? ? O1 S32 1 S32 C1 C1 C 0 1 N N N 15.579 29.334 -8.508 ? ? ? C1 S32 2 S32 N2 N1 N 0 1 N N N 16.062 29.111 -9.755 ? ? ? N2 S32 3 S32 N1 N2 N 0 1 N N N 16.493 29.426 -7.489 ? ? ? N1 S32 4 S32 C2 C2 C 0 1 N N R 17.819 29.364 -8.157 ? ? ? C2 S32 5 S32 C4 C3 C 0 1 N N S 17.526 29.175 -9.684 ? ? ? C4 S32 6 S32 C3 C4 C 0 1 N N N 18.561 28.100 -7.691 ? ? ? C3 S32 7 S32 S1 S1 S 0 1 N N N 17.978 26.702 -8.632 ? ? ? S1 S32 8 S32 C5 C5 C 0 1 N N S 18.117 27.812 -10.077 ? ? ? C5 S32 9 S32 C6 C6 C 0 1 N N N 17.509 27.145 -11.324 ? ? ? C6 S32 10 S32 C7 C7 C 0 1 N N N 18.345 26.060 -11.951 ? ? ? C7 S32 11 S32 C8 C8 C 0 1 N N N 17.676 25.405 -13.188 ? ? ? C8 S32 12 S32 C9 C9 C 0 1 N N N 18.396 24.142 -13.717 ? ? ? C9 S32 13 S32 C10 C10 C 0 1 N N N 19.753 24.551 -14.322 ? ? ? C10 S32 14 S32 O2 O2 O 0 1 N N N 19.806 25.670 -15.035 ? ? ? O2 S32 15 S32 N3 N3 N 0 1 N N N 20.871 23.721 -14.165 ? ? ? N3 S32 16 S32 C11 C11 C 0 1 N N N 22.023 23.937 -15.083 ? ? ? C11 S32 17 S32 C27 C12 C 0 1 N N N 23.012 25.041 -14.646 ? ? ? C27 S32 18 S32 C12 C13 C 0 1 N N N 23.983 25.040 -15.841 ? ? ? C12 S32 19 S32 C13 C14 C 0 1 N N N 25.466 26.328 -14.274 ? ? ? C13 S32 20 S32 C14 C15 C 0 1 N N N 26.496 27.434 -14.186 ? ? ? C14 S32 21 S32 C15 C16 C 0 1 Y N N 27.764 27.090 -14.953 ? ? ? C15 S32 22 S32 C19 C17 C 0 1 Y N N 28.998 27.058 -14.300 ? ? ? C19 S32 23 S32 C18 C18 C 0 1 Y N N 30.147 26.794 -15.072 ? ? ? C18 S32 24 S32 C17 C19 C 0 1 Y N N 30.094 26.560 -16.470 ? ? ? C17 S32 25 S32 C16 C20 C 0 1 Y N N 28.846 26.601 -17.129 ? ? ? C16 S32 26 S32 N5 N4 N 0 1 Y N N 27.698 26.859 -16.346 ? ? ? N5 S32 27 S32 CU1 CU1 CU 0 0 N N N 25.813 26.750 -17.233 ? ? ? CU1 S32 28 S32 N4 N5 N 0 1 N N N 24.555 26.439 -15.495 ? ? ? N4 S32 29 S32 C20 C21 C 0 1 N N N 23.771 27.711 -15.497 ? ? ? C20 S32 30 S32 C21 C22 C 0 1 N N N 22.842 28.106 -16.683 ? ? ? C21 S32 31 S32 C22 C23 C 0 1 Y N N 22.990 27.423 -18.079 ? ? ? C22 S32 32 S32 N6 N6 N 0 1 Y N N 24.214 26.916 -18.539 ? ? ? N6 S32 33 S32 C26 C24 C 0 1 Y N N 21.868 27.366 -18.947 ? ? ? C26 S32 34 S32 C25 C25 C 0 1 Y N N 21.971 26.750 -20.217 ? ? ? C25 S32 35 S32 C24 C26 C 0 1 Y N N 23.210 26.221 -20.653 ? ? ? C24 S32 36 S32 C23 C27 C 0 1 Y N N 24.344 26.294 -19.803 ? ? ? C23 S32 37 S32 O3 O3 O 0 1 N N N 26.201 24.559 -17.845 ? ? ? O3 S32 38 S32 H1 H1 H 0 1 N N N 15.518 28.935 -10.576 ? ? ? H1 S32 39 S32 H2 H2 H 0 1 N N N 16.307 29.515 -6.510 ? ? ? H2 S32 40 S32 H3 H3 H 0 1 N N N 18.417 30.270 -7.979 ? ? ? H3 S32 41 S32 H4 H4 H 0 1 N N N 17.951 29.995 -10.281 ? ? ? H4 S32 42 S32 H5 H5 H 0 1 N N N 18.366 27.931 -6.622 ? ? ? H5 S32 43 S32 H6 H6 H 0 1 N N N 19.642 28.227 -7.851 ? ? ? H6 S32 44 S32 H7 H7 H 0 1 N N N 19.197 27.938 -10.244 ? ? ? H7 S32 45 S32 H8 H8 H 0 1 N N N 17.345 27.927 -12.081 ? ? ? H8 S32 46 S32 H9 H9 H 0 1 N N N 16.543 26.705 -11.036 ? ? ? H9 S32 47 S32 H10 H10 H 0 1 N N N 18.525 25.279 -11.198 ? ? ? H10 S32 48 S32 H11 H11 H 0 1 N N N 19.305 26.496 -12.264 ? ? ? H11 S32 49 S32 H12 H12 H 0 1 N N N 17.649 26.149 -13.998 ? ? ? H12 S32 50 S32 H13 H13 H 0 1 N N N 16.648 25.124 -12.914 ? ? ? H13 S32 51 S32 H14 H14 H 0 1 N N N 17.778 23.662 -14.490 ? ? ? H14 S32 52 S32 H15 H15 H 0 1 N N N 18.560 23.437 -12.889 ? ? ? H15 S32 53 S32 H16 H16 H 0 1 N N N 20.894 23.010 -13.462 ? ? ? H16 S32 54 S32 H17 H17 H 0 1 N N N 21.625 24.208 -16.072 ? ? ? H17 S32 55 S32 H18 H18 H 0 1 N N N 22.580 22.991 -15.159 ? ? ? H18 S32 56 S32 H19 H19 H 0 1 N N N 23.523 24.780 -13.708 ? ? ? H19 S32 57 S32 H20 H20 H 0 1 N N N 22.510 26.013 -14.532 ? ? ? H20 S32 58 S32 H21 H21 H 0 1 N N N 23.474 25.006 -16.816 ? ? ? H21 S32 59 S32 H22 H22 H 0 1 N N N 24.734 24.238 -15.791 ? ? ? H22 S32 60 S32 H23 H23 H 0 1 N N N 24.841 26.361 -13.369 ? ? ? H23 S32 61 S32 H24 H24 H 0 1 N N N 25.994 25.364 -14.320 ? ? ? H24 S32 62 S32 H25 H25 H 0 1 N N N 26.753 27.598 -13.129 ? ? ? H25 S32 63 S32 H26 H26 H 0 1 N N N 26.065 28.355 -14.605 ? ? ? H26 S32 64 S32 H27 H27 H 0 1 N N N 29.070 27.230 -13.236 ? ? ? H27 S32 65 S32 H28 H28 H 0 1 N N N 31.108 26.769 -14.579 ? ? ? H28 S32 66 S32 H29 H29 H 0 1 N N N 30.998 26.353 -17.024 ? ? ? H29 S32 67 S32 H30 H30 H 0 1 N N N 28.771 26.441 -18.194 ? ? ? H30 S32 68 S32 H31 H31 H 0 1 N N N 24.504 28.525 -15.396 ? ? ? H31 S32 69 S32 H32 H32 H 0 1 N N N 23.132 27.680 -14.602 ? ? ? H32 S32 70 S32 H33 H33 H 0 1 N N N 22.983 29.185 -16.846 ? ? ? H33 S32 71 S32 H34 H34 H 0 1 N N N 21.811 27.917 -16.350 ? ? ? H34 S32 72 S32 H35 H35 H 0 1 N N N 20.928 27.796 -18.635 ? ? ? H35 S32 73 S32 H36 H36 H 0 1 N N N 21.102 26.683 -20.855 ? ? ? H36 S32 74 S32 H37 H37 H 0 1 N N N 23.292 25.764 -21.628 ? ? ? H37 S32 75 S32 H38 H38 H 0 1 N N N 25.292 25.881 -20.116 ? ? ? H38 S32 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 S32 C24 C25 DOUB Y N 1 S32 C24 C23 SING Y N 2 S32 C25 C26 SING Y N 3 S32 C23 N6 DOUB Y N 4 S32 C26 C22 DOUB Y N 5 S32 N6 C22 SING Y N 6 S32 N6 CU1 SING N N 7 S32 C22 C21 SING N N 8 S32 O3 CU1 SING N N 9 S32 CU1 N5 SING N N 10 S32 CU1 N4 SING N N 11 S32 C16 C17 DOUB Y N 12 S32 C16 N5 SING Y N 13 S32 C21 C20 SING N N 14 S32 C17 C18 SING Y N 15 S32 N5 C15 DOUB Y N 16 S32 C12 N4 SING N N 17 S32 C12 C27 SING N N 18 S32 C20 N4 SING N N 19 S32 N4 C13 SING N N 20 S32 C11 C27 SING N N 21 S32 C11 N3 SING N N 22 S32 C18 C19 DOUB Y N 23 S32 O2 C10 DOUB N N 24 S32 C15 C19 SING Y N 25 S32 C15 C14 SING N N 26 S32 C10 N3 SING N N 27 S32 C10 C9 SING N N 28 S32 C13 C14 SING N N 29 S32 C9 C8 SING N N 30 S32 C8 C7 SING N N 31 S32 C7 C6 SING N N 32 S32 C6 C5 SING N N 33 S32 C5 C4 SING N N 34 S32 C5 S1 SING N N 35 S32 N2 C4 SING N N 36 S32 N2 C1 SING N N 37 S32 C4 C2 SING N N 38 S32 S1 C3 SING N N 39 S32 C1 O1 DOUB N N 40 S32 C1 N1 SING N N 41 S32 C2 C3 SING N N 42 S32 C2 N1 SING N N 43 S32 N2 H1 SING N N 44 S32 N1 H2 SING N N 45 S32 C2 H3 SING N N 46 S32 C4 H4 SING N N 47 S32 C3 H5 SING N N 48 S32 C3 H6 SING N N 49 S32 C5 H7 SING N N 50 S32 C6 H8 SING N N 51 S32 C6 H9 SING N N 52 S32 C7 H10 SING N N 53 S32 C7 H11 SING N N 54 S32 C8 H12 SING N N 55 S32 C8 H13 SING N N 56 S32 C9 H14 SING N N 57 S32 C9 H15 SING N N 58 S32 N3 H16 SING N N 59 S32 C11 H17 SING N N 60 S32 C11 H18 SING N N 61 S32 C27 H19 SING N N 62 S32 C27 H20 SING N N 63 S32 C12 H21 SING N N 64 S32 C12 H22 SING N N 65 S32 C13 H23 SING N N 66 S32 C13 H24 SING N N 67 S32 C14 H25 SING N N 68 S32 C14 H26 SING N N 69 S32 C19 H27 SING N N 70 S32 C18 H28 SING N N 71 S32 C17 H29 SING N N 72 S32 C16 H30 SING N N 73 S32 C20 H31 SING N N 74 S32 C20 H32 SING N N 75 S32 C21 H33 SING N N 76 S32 C21 H34 SING N N 77 S32 C26 H35 SING N N 78 S32 C25 H36 SING N N 79 S32 C24 H37 SING N N 80 S32 C23 H38 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 S32 SMILES ACDLabs 12.01 "O=C1NC2CSC(C2N1)CCCCC(NCCCN45CCc3ccccn3[Cu]4(n6c(CC5)cccc6)O)=O" S32 InChI InChI 1.03 "InChI=1S/C27H38N6O2S.Cu.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;;/h3-6,8-9,14-15,23-24,26H,1-2,7,10-13,16-20H2,(H,30,34)(H2,31,32,35);;1H2/q;+1;/p-1/t23-,24-,26-;;/m0../s1" S32 InChIKey InChI 1.03 PNZAMFOPABFOOE-KNJZPGARSA-M S32 SMILES_CANONICAL CACTVS 3.385 "O.[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4" S32 SMILES CACTVS 3.385 "O.[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4" S32 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)[O])CCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6" S32 SMILES "OpenEye OEToolkits" 2.0.6 "C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)[O])CCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6" # _pdbx_chem_comp_identifier.comp_id S32 _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-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}propyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydroxy)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 S32 "Create component" 2017-05-02 RCSB S32 "Initial release" 2018-04-18 RCSB ##