data_QFY # _chem_comp.id QFY _chem_comp.name "{N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)" _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 3 _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 QFY _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 6UI0 _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 QFY C10 C1 C 0 1 N N S 17.527 29.295 -9.705 8.455 1.086 0.216 C10 QFY 1 QFY C15 C2 C 0 1 Y N N 28.639 25.688 -13.586 -7.741 3.311 -0.755 C15 QFY 2 QFY C17 C3 C 0 1 N N N 24.203 27.478 -14.613 -3.905 -1.207 1.183 C17 QFY 3 QFY C11 C4 C 0 1 N N N 24.475 25.303 -13.536 -4.465 1.328 1.250 C11 QFY 4 QFY C12 C5 C 0 1 Y N N 25.968 25.404 -13.412 -5.611 2.061 0.556 C12 QFY 5 QFY C14 C6 C 0 1 Y N N 28.086 25.549 -12.328 -6.954 4.038 0.126 C14 QFY 6 QFY O2 O1 O 0 1 N N N 14.380 29.575 -8.233 9.272 -1.668 2.145 O2 QFY 7 QFY C9 C7 C 0 1 N N N 15.595 29.486 -8.498 9.192 -0.784 1.313 C9 QFY 8 QFY N1 N1 N 0 1 N N N 16.506 29.657 -7.537 10.013 -0.697 0.258 N1 QFY 9 QFY N2 N2 N 0 1 N N N 16.059 29.295 -9.694 8.273 0.190 1.368 N2 QFY 10 QFY C8 C8 C 0 1 N N R 17.826 29.568 -8.155 9.643 0.481 -0.542 C8 QFY 11 QFY C7 C9 C 0 1 N N N 18.587 28.287 -7.620 9.262 0.027 -1.965 C7 QFY 12 QFY S1 S1 S 0 1 N N N 18.023 26.900 -8.602 7.452 -0.269 -1.825 S1 QFY 13 QFY C6 C10 C 0 1 N N S 18.137 27.934 -10.070 7.165 1.097 -0.627 C6 QFY 14 QFY C5 C11 C 0 1 N N N 17.554 27.352 -11.385 5.943 0.804 0.247 C5 QFY 15 QFY C4 C12 C 0 1 N N N 18.391 26.202 -11.921 4.671 0.944 -0.591 C4 QFY 16 QFY C3 C13 C 0 1 N N N 17.678 25.560 -13.155 3.450 0.651 0.283 C3 QFY 17 QFY C2 C14 C 0 1 N N N 18.501 24.416 -13.731 2.178 0.791 -0.555 C2 QFY 18 QFY C1 C15 C 0 1 N N N 19.755 24.915 -14.450 0.975 0.502 0.305 C1 QFY 19 QFY C24 C16 C 0 1 N N N 22.090 24.452 -15.056 -1.433 0.285 0.613 C24 QFY 20 QFY O1 O2 O 0 1 N N N 19.806 25.986 -15.104 1.121 0.213 1.474 O1 QFY 21 QFY N6 N3 N 0 1 N N N 20.876 24.166 -14.269 -0.263 0.566 -0.224 N6 QFY 22 QFY C23 C17 C 0 1 N N N 22.622 25.804 -14.536 -2.705 0.425 -0.225 C23 QFY 23 QFY N3 N4 N 1 1 N N N 23.999 26.018 -14.834 -3.878 0.144 0.614 N3 QFY 24 QFY FE1 FE1 FE 0 0 N N N 25.253 25.376 -16.463 -5.626 -0.223 -0.210 FE1 QFY 25 QFY N4 N5 N 1 1 Y N N 26.495 25.542 -14.614 -6.436 1.403 -0.325 N4 QFY 26 QFY C16 C18 C 0 1 Y N N 27.821 25.634 -14.745 -7.427 1.979 -0.941 C16 QFY 27 QFY C13 C19 C 0 1 Y N N 26.714 25.335 -12.202 -5.910 3.410 0.763 C13 QFY 28 QFY N5 N6 N 1 1 Y N N 24.765 27.445 -16.942 -5.683 -2.032 -0.403 N5 QFY 29 QFY C18 C20 C 0 1 Y N N 24.245 28.152 -15.920 -4.646 -2.322 0.452 C18 QFY 30 QFY C22 C21 C 0 1 Y N N 24.851 27.952 -18.214 -6.355 -2.943 -1.044 C22 QFY 31 QFY C21 C22 C 0 1 Y N N 24.444 29.287 -18.436 -6.078 -4.291 -0.923 C21 QFY 32 QFY C20 C23 C 0 1 Y N N 23.910 30.042 -17.349 -5.040 -4.658 -0.080 C20 QFY 33 QFY C19 C24 C 0 1 Y N N 23.791 29.494 -16.039 -4.344 -3.679 0.589 C19 QFY 34 QFY H1 H1 H 0 1 N N N 17.943 30.102 -10.326 8.697 2.093 0.555 H1 QFY 35 QFY H2 H2 H 0 1 N N N 29.703 25.839 -13.689 -8.571 3.769 -1.273 H2 QFY 36 QFY H3 H3 H 0 1 N N N 25.152 27.643 -14.081 -2.872 -1.521 1.330 H3 QFY 37 QFY H4 H4 H 0 1 N N N 23.372 27.881 -14.015 -4.362 -1.137 2.170 H4 QFY 38 QFY H5 H5 H 0 1 N N N 24.004 25.780 -12.664 -3.662 2.048 1.405 H5 QFY 39 QFY H6 H6 H 0 1 N N N 24.184 24.243 -13.576 -4.820 1.026 2.236 H6 QFY 40 QFY H7 H7 H 0 1 N N N 28.711 25.606 -11.449 -7.158 5.083 0.308 H7 QFY 41 QFY H8 H8 H 0 1 N N N 16.318 29.817 -6.568 10.736 -1.311 0.055 H8 QFY 42 QFY H9 H9 H 0 1 N N N 15.489 29.164 -10.505 7.598 0.288 2.057 H9 QFY 43 QFY H10 H10 H 0 1 N N N 18.430 30.478 -8.022 10.468 1.192 -0.581 H10 QFY 44 QFY H11 H11 H 0 1 N N N 18.349 28.121 -6.559 9.469 0.815 -2.690 H11 QFY 45 QFY H12 H12 H 0 1 N N N 19.673 28.416 -7.736 9.787 -0.890 -2.232 H12 QFY 46 QFY H13 H13 H 0 1 N N N 19.215 28.085 -10.227 7.050 2.048 -1.147 H13 QFY 47 QFY H14 H14 H 0 1 N N N 17.521 28.150 -12.142 6.011 -0.212 0.637 H14 QFY 48 QFY H15 H15 H 0 1 N N N 16.534 26.988 -11.191 5.912 1.511 1.076 H15 QFY 49 QFY H16 H16 H 0 1 N N N 18.515 25.443 -11.135 4.603 1.959 -0.982 H16 QFY 50 QFY H17 H17 H 0 1 N N N 19.378 26.579 -12.225 4.702 0.237 -1.421 H17 QFY 51 QFY H18 H18 H 0 1 N N N 17.540 26.329 -13.930 3.518 -0.364 0.673 H18 QFY 52 QFY H19 H19 H 0 1 N N N 16.697 25.174 -12.842 3.418 1.358 1.112 H19 QFY 53 QFY H20 H20 H 0 1 N N N 17.880 23.858 -14.447 2.110 1.806 -0.946 H20 QFY 54 QFY H21 H21 H 0 1 N N N 18.804 23.749 -12.911 2.209 0.084 -1.385 H21 QFY 55 QFY H22 H22 H 0 1 N N N 21.844 24.523 -16.126 -1.365 -0.730 1.004 H22 QFY 56 QFY H23 H23 H 0 1 N N N 22.840 23.662 -14.904 -1.464 0.992 1.442 H23 QFY 57 QFY H24 H24 H 0 1 N N N 20.877 23.421 -13.602 -0.380 0.797 -1.158 H24 QFY 58 QFY H25 H25 H 0 1 N N N 22.035 26.612 -14.998 -2.773 1.441 -0.615 H25 QFY 59 QFY H26 H26 H 0 1 N N N 22.492 25.834 -13.444 -2.674 -0.282 -1.054 H26 QFY 60 QFY H27 H27 H 0 1 N N N 28.268 25.667 -15.727 -8.027 1.394 -1.622 H27 QFY 61 QFY H28 H28 H 0 1 N N N 26.248 25.130 -11.249 -5.295 3.982 1.442 H28 QFY 62 QFY H29 H29 H 0 1 N N N 25.221 27.345 -19.027 -7.160 -2.634 -1.695 H29 QFY 63 QFY H30 H30 H 0 1 N N N 24.536 29.731 -19.416 -6.649 -5.031 -1.464 H30 QFY 64 QFY H31 H31 H 0 1 N N N 23.587 31.058 -17.524 -4.781 -5.699 0.049 H31 QFY 65 QFY H32 H32 H 0 1 N N N 23.389 30.052 -15.206 -3.536 -3.969 1.245 H32 QFY 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 QFY C21 C22 DOUB Y N 1 QFY C21 C20 SING Y N 2 QFY C22 N5 SING Y N 3 QFY C20 C19 DOUB Y N 4 QFY N5 FE1 SING N N 5 QFY N5 C18 DOUB Y N 6 QFY FE1 N3 SING N N 7 QFY FE1 N4 SING N N 8 QFY C19 C18 SING Y N 9 QFY C18 C17 SING N N 10 QFY O1 C1 DOUB N N 11 QFY C24 C23 SING N N 12 QFY C24 N6 SING N N 13 QFY N3 C17 SING N N 14 QFY N3 C23 SING N N 15 QFY N3 C11 SING N N 16 QFY C16 N4 DOUB Y N 17 QFY C16 C15 SING Y N 18 QFY N4 C12 SING Y N 19 QFY C1 N6 SING N N 20 QFY C1 C2 SING N N 21 QFY C2 C3 SING N N 22 QFY C15 C14 DOUB Y N 23 QFY C11 C12 SING N N 24 QFY C12 C13 DOUB Y N 25 QFY C3 C4 SING N N 26 QFY C14 C13 SING Y N 27 QFY C4 C5 SING N N 28 QFY C5 C6 SING N N 29 QFY C6 C10 SING N N 30 QFY C6 S1 SING N N 31 QFY C10 N2 SING N N 32 QFY C10 C8 SING N N 33 QFY N2 C9 SING N N 34 QFY S1 C7 SING N N 35 QFY C9 O2 DOUB N N 36 QFY C9 N1 SING N N 37 QFY C8 C7 SING N N 38 QFY C8 N1 SING N N 39 QFY C10 H1 SING N N 40 QFY C15 H2 SING N N 41 QFY C17 H3 SING N N 42 QFY C17 H4 SING N N 43 QFY C11 H5 SING N N 44 QFY C11 H6 SING N N 45 QFY C14 H7 SING N N 46 QFY N1 H8 SING N N 47 QFY N2 H9 SING N N 48 QFY C8 H10 SING N N 49 QFY C7 H11 SING N N 50 QFY C7 H12 SING N N 51 QFY C6 H13 SING N N 52 QFY C5 H14 SING N N 53 QFY C5 H15 SING N N 54 QFY C4 H16 SING N N 55 QFY C4 H17 SING N N 56 QFY C3 H18 SING N N 57 QFY C3 H19 SING N N 58 QFY C2 H20 SING N N 59 QFY C2 H21 SING N N 60 QFY C24 H22 SING N N 61 QFY C24 H23 SING N N 62 QFY N6 H24 SING N N 63 QFY C23 H25 SING N N 64 QFY C23 H26 SING N N 65 QFY C16 H27 SING N N 66 QFY C13 H28 SING N N 67 QFY C22 H29 SING N N 68 QFY C21 H30 SING N N 69 QFY C20 H31 SING N N 70 QFY C19 H32 SING N N 71 # # 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 QFY SMILES ACDLabs 12.01 "C12NC(=O)NC1CSC2CCCCC(NCC[N+]43Cc6[n+]([Fe]3[n+]5c(C4)cccc5)cccc6)=O" QFY 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;+3/t20-,21-,23-;/m0./s1" QFY InChIKey InChI 1.03 WAWFAHHVBQXZAY-XCZLHMEYSA-N QFY SMILES_CANONICAL CACTVS 3.385 "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3" QFY SMILES CACTVS 3.385 "O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3" QFY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6" QFY SMILES "OpenEye OEToolkits" 2.0.7 "c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6" # _pdbx_chem_comp_identifier.comp_id QFY _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-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QFY "Create component" 2019-10-25 RCSB QFY "Initial release" 2020-05-06 RCSB ##