data_QG1 # _chem_comp.id QG1 _chem_comp.name "{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)pentanamide}iron(2+)" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 Fe N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2019-10-25 _chem_comp.pdbx_modified_date 2020-05-01 _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 524.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QG1 _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 6UIY _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 QG1 C10 C1 C 0 1 N N S 17.526 29.194 -9.689 8.560 0.727 -0.720 C10 QG1 1 QG1 C15 C2 C 0 1 Y N N 28.630 25.539 -13.487 -7.988 -1.266 2.019 C15 QG1 2 QG1 C17 C3 C 0 1 N N N 24.522 27.513 -15.541 -3.929 0.904 -1.297 C17 QG1 3 QG1 C11 C4 C 0 1 N N N 24.508 25.239 -14.005 -4.913 -1.314 -0.971 C11 QG1 4 QG1 C12 C5 C 0 1 Y N N 25.950 25.313 -13.609 -6.036 -1.308 0.036 C12 QG1 5 QG1 C14 C6 C 0 1 Y N N 27.927 25.460 -12.302 -8.312 -1.724 0.751 C14 QG1 6 QG1 O2 O1 O 0 1 N N N 14.352 29.494 -8.216 9.016 1.866 2.516 O2 QG1 7 QG1 C9 C7 C 0 1 N N N 15.558 29.410 -8.465 9.076 1.317 1.433 C9 QG1 8 QG1 N1 N1 N 0 1 N N N 16.512 29.551 -7.540 10.022 0.421 1.118 N1 QG1 9 QG1 N2 N2 N 0 1 N N N 16.045 29.200 -9.670 8.201 1.552 0.445 N2 QG1 10 QG1 C8 C8 C 0 1 N N R 17.829 29.463 -8.160 9.803 -0.045 -0.260 C8 QG1 11 QG1 C7 C9 C 0 1 N N N 18.602 28.215 -7.660 9.577 -1.569 -0.250 C7 QG1 12 QG1 S1 S1 S 0 1 N N N 18.021 26.835 -8.608 7.752 -1.707 -0.065 S1 QG1 13 QG1 C6 C10 C 0 1 N N S 18.127 27.854 -10.082 7.383 -0.207 -1.063 C6 QG1 14 QG1 C5 C11 C 0 1 N N N 17.483 27.243 -11.339 6.053 0.417 -0.633 C5 QG1 15 QG1 C4 C12 C 0 1 N N N 18.355 26.132 -11.907 4.899 -0.474 -1.097 C4 QG1 16 QG1 C3 C13 C 0 1 N N N 17.703 25.464 -13.140 3.569 0.150 -0.667 C3 QG1 17 QG1 C2 C14 C 0 1 N N N 18.570 24.349 -13.728 2.415 -0.740 -1.131 C2 QG1 18 QG1 C1 C15 C 0 1 N N N 19.852 24.873 -14.418 1.105 -0.126 -0.708 C1 QG1 19 QG1 C24 C16 C 0 1 N N N 22.050 24.563 -15.048 -1.329 -0.143 -0.599 C24 QG1 20 QG1 O1 O2 O 0 1 N N N 19.825 25.919 -15.086 1.096 0.920 -0.095 O1 QG1 21 QG1 N6 N3 N 0 1 N N N 20.931 24.093 -14.164 -0.056 -0.740 -1.010 N6 QG1 22 QG1 C23 C17 C 0 1 N N N 22.694 25.883 -14.572 -2.483 -1.034 -1.063 C23 QG1 23 QG1 N3 N4 N 1 1 N N N 24.012 26.072 -15.203 -3.761 -0.418 -0.680 N3 QG1 24 QG1 FE1 FE1 FE 0 0 N N N 25.158 25.187 -16.500 -3.979 -0.325 1.214 FE1 QG1 25 QG1 N4 N5 N 1 1 Y N N 26.611 25.418 -14.709 -5.808 -0.858 1.270 N4 QG1 26 QG1 C16 C18 C 0 1 Y N N 27.948 25.482 -14.713 -6.690 -0.833 2.232 C16 QG1 27 QG1 C13 C19 C 0 1 Y N N 26.557 25.294 -12.326 -7.345 -1.744 -0.228 C13 QG1 28 QG1 N5 N6 N 0 1 Y N N 22.645 28.118 -17.111 -6.325 1.092 -1.740 N5 QG1 29 QG1 C18 C20 C 0 1 Y N N 23.467 28.511 -16.104 -5.304 1.435 -0.980 C18 QG1 30 QG1 C22 C21 C 0 1 Y N N 21.650 28.887 -17.635 -7.546 1.531 -1.501 C22 QG1 31 QG1 C21 C22 C 0 1 Y N N 21.429 30.177 -17.155 -7.797 2.375 -0.435 C21 QG1 32 QG1 C20 C23 C 0 1 Y N N 22.260 30.644 -16.135 -6.747 2.757 0.386 C20 QG1 33 QG1 C19 C24 C 0 1 Y N N 23.263 29.804 -15.606 -5.479 2.275 0.103 C19 QG1 34 QG1 H1 H1 H 0 1 N N N 17.930 30.008 -10.308 8.804 1.362 -1.571 H1 QG1 35 QG1 H2 H2 H 0 1 N N N 29.705 25.645 -13.471 -8.722 -1.243 2.811 H2 QG1 36 QG1 H3 H3 H 0 1 N N N 25.323 27.417 -16.289 -3.177 1.587 -0.903 H3 QG1 37 QG1 H4 H4 H 0 1 N N N 24.933 27.947 -14.617 -3.813 0.818 -2.377 H4 QG1 38 QG1 H5 H5 H 0 1 N N N 23.918 25.552 -13.131 -4.537 -2.333 -1.053 H5 QG1 39 QG1 H6 H6 H 0 1 N N N 24.292 24.185 -14.235 -5.326 -1.029 -1.939 H6 QG1 40 QG1 H7 H7 H 0 1 N N N 28.448 25.528 -11.358 -9.315 -2.062 0.534 H7 QG1 41 QG1 H8 H8 H 0 1 N N N 16.347 29.696 -6.564 10.736 0.128 1.705 H8 QG1 42 QG1 H9 H9 H 0 1 N N N 15.478 29.060 -10.482 7.452 2.166 0.490 H9 QG1 43 QG1 H10 H10 H 0 1 N N N 18.423 30.380 -8.032 10.657 0.206 -0.888 H10 QG1 44 QG1 H11 H11 H 0 1 N N N 18.403 28.050 -6.591 9.905 -2.015 -1.189 H11 QG1 45 QG1 H12 H12 H 0 1 N N N 19.682 28.352 -7.815 10.089 -2.030 0.595 H12 QG1 46 QG1 H13 H13 H 0 1 N N N 19.201 27.992 -10.273 7.374 -0.443 -2.127 H13 QG1 47 QG1 H14 H14 H 0 1 N N N 17.359 28.029 -12.099 6.029 0.507 0.453 H14 QG1 48 QG1 H15 H15 H 0 1 N N N 16.498 26.830 -11.075 5.953 1.405 -1.082 H15 QG1 49 QG1 H16 H16 H 0 1 N N N 18.511 25.369 -11.130 4.924 -0.564 -2.183 H16 QG1 50 QG1 H17 H17 H 0 1 N N N 19.325 26.557 -12.204 4.999 -1.462 -0.648 H17 QG1 51 QG1 H18 H18 H 0 1 N N N 17.542 26.230 -13.913 3.545 0.240 0.419 H18 QG1 52 QG1 H19 H19 H 0 1 N N N 16.735 25.037 -12.839 3.470 1.138 -1.116 H19 QG1 53 QG1 H20 H20 H 0 1 N N N 17.974 23.797 -14.470 2.440 -0.831 -2.217 H20 QG1 54 QG1 H21 H21 H 0 1 N N N 18.864 23.669 -12.915 2.515 -1.729 -0.682 H21 QG1 55 QG1 H22 H22 H 0 1 N N N 21.653 24.715 -16.062 -1.353 -0.053 0.487 H22 QG1 56 QG1 H23 H23 H 0 1 N N N 22.827 23.784 -15.071 -1.429 0.845 -1.048 H23 QG1 57 QG1 H24 H24 H 0 1 N N N 20.974 23.341 -13.507 -0.049 -1.577 -1.500 H24 QG1 58 QG1 H25 H25 H 0 1 N N N 22.817 25.852 -13.479 -2.444 -1.144 -2.147 H25 QG1 59 QG1 H26 H26 H 0 1 N N N 22.039 26.724 -14.844 -2.397 -2.014 -0.594 H26 QG1 60 QG1 H27 H27 H 0 1 N N N 28.494 25.490 -15.645 -6.404 -0.469 3.208 H27 QG1 61 QG1 H28 H28 H 0 1 N N N 25.981 25.158 -11.423 -7.594 -2.108 -1.214 H28 QG1 62 QG1 H29 H29 H 0 1 N N N 21.029 28.495 -18.427 -8.358 1.229 -2.145 H29 QG1 63 QG1 H30 H30 H 0 1 N N N 20.641 30.795 -17.559 -8.799 2.732 -0.245 H30 QG1 64 QG1 H31 H31 H 0 1 N N N 22.136 31.646 -15.752 -6.914 3.415 1.226 H31 QG1 65 QG1 H32 H32 H 0 1 N N N 23.886 30.165 -14.801 -4.638 2.552 0.722 H32 QG1 66 # # 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 QG1 C22 C21 DOUB Y N 1 QG1 C22 N5 SING Y N 2 QG1 C21 C20 SING Y N 3 QG1 N5 C18 DOUB Y N 4 QG1 FE1 N3 SING N N 5 QG1 FE1 N4 SING N N 6 QG1 C20 C19 DOUB Y N 7 QG1 C18 C19 SING Y N 8 QG1 C18 C17 SING N N 9 QG1 C17 N3 SING N N 10 QG1 N3 C23 SING N N 11 QG1 N3 C11 SING N N 12 QG1 O1 C1 DOUB N N 13 QG1 C24 C23 SING N N 14 QG1 C24 N6 SING N N 15 QG1 C16 N4 DOUB Y N 16 QG1 C16 C15 SING Y N 17 QG1 N4 C12 SING Y N 18 QG1 C1 N6 SING N N 19 QG1 C1 C2 SING N N 20 QG1 C11 C12 SING N N 21 QG1 C2 C3 SING N N 22 QG1 C12 C13 DOUB Y N 23 QG1 C15 C14 DOUB Y N 24 QG1 C3 C4 SING N N 25 QG1 C13 C14 SING Y N 26 QG1 C4 C5 SING N N 27 QG1 C5 C6 SING N N 28 QG1 C6 C10 SING N N 29 QG1 C6 S1 SING N N 30 QG1 C10 N2 SING N N 31 QG1 C10 C8 SING N N 32 QG1 N2 C9 SING N N 33 QG1 S1 C7 SING N N 34 QG1 C9 O2 DOUB N N 35 QG1 C9 N1 SING N N 36 QG1 C8 C7 SING N N 37 QG1 C8 N1 SING N N 38 QG1 C10 H1 SING N N 39 QG1 C15 H2 SING N N 40 QG1 C17 H3 SING N N 41 QG1 C17 H4 SING N N 42 QG1 C11 H5 SING N N 43 QG1 C11 H6 SING N N 44 QG1 C14 H7 SING N N 45 QG1 N1 H8 SING N N 46 QG1 N2 H9 SING N N 47 QG1 C8 H10 SING N N 48 QG1 C7 H11 SING N N 49 QG1 C7 H12 SING N N 50 QG1 C6 H13 SING N N 51 QG1 C5 H14 SING N N 52 QG1 C5 H15 SING N N 53 QG1 C4 H16 SING N N 54 QG1 C4 H17 SING N N 55 QG1 C3 H18 SING N N 56 QG1 C3 H19 SING N N 57 QG1 C2 H20 SING N N 58 QG1 C2 H21 SING N N 59 QG1 C24 H22 SING N N 60 QG1 C24 H23 SING N N 61 QG1 N6 H24 SING N N 62 QG1 C23 H25 SING N N 63 QG1 C23 H26 SING N N 64 QG1 C16 H27 SING N N 65 QG1 C13 H28 SING N N 66 QG1 C22 H29 SING N N 67 QG1 C21 H30 SING N N 68 QG1 C20 H31 SING N N 69 QG1 C19 H32 SING N N 70 # # 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 QG1 SMILES ACDLabs 12.01 "C12NC(=O)NC1CSC2CCCCC(NCC[N+]5(Cc3ncccc3)Cc4cccc[n+]4[Fe]5)=O" QG1 InChI InChI 1.03 "InChI=1S/C24H32N6O2S.Fe/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19;/h3-8,11-12,20-21,23H,1-2,9-10,13-17H2,(H,27,31)(H2,28,29,32);/q;+2/t20-,21-,23-;/m0./s1" QG1 InChIKey InChI 1.03 JVSBDQWKOIBQHU-XCZLHMEYSA-N QG1 SMILES_CANONICAL CACTVS 3.385 "[Fe][n+]1ccccc1CN(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)Cc4ccccn4" QG1 SMILES CACTVS 3.385 "[Fe][n+]1ccccc1CN(CCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)Cc4ccccn4" QG1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)C[N+]2(Cc3cccc[n+]3[Fe]2)CCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5" QG1 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)C[N+]2(Cc3cccc[n+]3[Fe]2)CCNC(=O)CCCCC4C5C(CS4)NC(=O)N5" # # 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 QG1 "SYSTEMATIC NAME" ACDLabs 12.01 "{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)pentanamide}iron(2+)" QG1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[8-(pyridin-2-ylmethyl)-1,8-diazonia-9$l^{2}-ferrabicyclo[4.3.0]nona-1,3,5-trien-8-yl]ethyl]pentanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QG1 "Create component" 2019-10-25 RCSB QG1 "Initial release" 2020-05-06 RCSB ##