data_O6T # _chem_comp.id O6T _chem_comp.name "biotC4-1 cofactor" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H37 Fe N7 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-17 _chem_comp.pdbx_modified_date 2020-06-26 _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 667.557 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O6T _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 6Y25 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 O6T C13 C1 C 0 1 Y N N -5.551 -2.949 -14.550 -0.411 -0.402 -0.972 C13 O6T 1 O6T C15 C2 C 0 1 Y N N -5.119 -1.079 -15.995 1.971 -0.567 -0.773 C15 O6T 2 O6T C20 C3 C 0 1 N N N -7.573 0.293 -20.696 4.287 2.232 -2.306 C20 O6T 3 O6T C21 C4 C 0 1 N N N -8.727 1.965 -19.078 6.107 3.256 -0.935 C21 O6T 4 O6T C24 C5 C 0 1 N N N -4.607 4.509 -18.901 8.117 1.023 1.232 C24 O6T 5 O6T C11 C6 C 0 1 N N N -7.793 -3.932 -14.287 -1.700 1.236 0.375 C11 O6T 6 O6T C12 C7 C 0 1 Y N N -6.893 -2.931 -14.919 -0.415 0.658 -0.063 C12 O6T 7 O6T C14 C8 C 0 1 Y N N -4.656 -2.050 -15.085 0.763 -1.035 -1.305 C14 O6T 8 O6T C18 C9 C 0 1 N N N -7.660 0.004 -18.203 4.090 2.278 0.197 C18 O6T 9 O6T C23 C10 C 0 1 N N N -4.530 3.299 -19.843 7.481 -0.148 0.481 C23 O6T 10 O6T C25 C11 C 0 1 N N N -4.138 3.764 -21.266 8.597 -1.153 0.193 C25 O6T 11 O6T FE1 FE1 FE 0 0 N N N -5.319 1.265 -17.508 4.372 -0.147 -0.169 FE1 O6T 12 O6T O3 O1 O 0 1 N N N -8.313 -0.990 -18.369 4.106 3.198 0.987 O3 O6T 13 O6T O6 O2 O 0 1 N N N -2.361 -0.797 -15.937 3.592 -3.493 -1.236 O6 O6T 14 O6T N7 N1 N 0 1 N N N -4.392 -0.103 -16.640 3.133 -1.354 -0.782 N7 O6T 15 O6T N4 N2 N 0 1 N N N -6.701 0.038 -17.282 3.222 1.253 0.247 N4 O6T 16 O6T N6 N3 N 0 1 N N N -3.594 1.714 -18.181 5.345 -1.272 0.962 N6 O6T 17 O6T N5 N4 N 0 1 N N N -6.202 1.673 -19.175 5.744 0.834 -0.919 N5 O6T 18 O6T O4 O3 O 0 1 N N N -6.613 2.974 -20.932 7.721 0.395 -1.825 O4 O6T 19 O6T O5 O4 O 0 1 N N N -2.237 2.922 -19.572 6.784 -0.934 2.603 O5 O6T 20 O6T C16 C12 C 0 1 Y N N -6.492 -1.020 -16.368 1.991 0.629 0.003 C16 O6T 21 O6T C27 C13 C 0 1 N N N -2.468 0.889 -17.698 4.667 -2.525 0.680 C27 O6T 22 O6T C30 C14 C 0 1 N N N -3.036 -0.021 -16.583 3.751 -2.515 -0.537 C30 O6T 23 O6T C19 C15 C 0 1 N N N -7.512 1.049 -19.336 5.067 2.136 -0.993 C19 O6T 24 O6T C17 C16 C 0 1 Y N N -7.379 -1.969 -15.823 0.778 1.178 0.437 C17 O6T 25 O6T C22 C17 C 0 1 N N N -5.962 2.748 -19.904 6.996 0.382 -0.853 C22 O6T 26 O6T C29 C18 C 0 1 N N N -1.941 -0.022 -18.820 5.728 -3.607 0.470 C29 O6T 27 O6T C26 C19 C 0 1 N N N -3.368 2.462 -19.293 6.508 -0.815 1.428 C26 O6T 28 O6T C28 C20 C 0 1 N N N -1.343 1.691 -17.052 3.834 -2.906 1.905 C28 O6T 29 O6T N3 N5 N 0 1 N N N -9.170 -3.680 -14.484 -2.859 0.740 -0.102 N3 O6T 30 O6T C10 C21 C 0 1 N N N -10.056 -4.519 -13.752 -4.135 1.314 0.334 C10 O6T 31 O6T C9 C22 C 0 1 N N N -10.969 -3.421 -13.245 -5.287 0.575 -0.352 C9 O6T 32 O6T C8 C23 C 0 1 N N N -10.385 -2.899 -11.919 -6.619 1.174 0.103 C8 O6T 33 O6T C6 C24 C 0 1 N N N -11.176 -1.789 -11.301 -7.770 0.435 -0.583 C6 O6T 34 O6T C5 C25 C 0 1 N N S -10.612 -1.073 -10.090 -9.103 1.035 -0.128 C5 O6T 35 O6T C2 C26 C 0 1 N N S -11.183 0.323 -9.688 -10.278 0.396 -0.894 C2 O6T 36 O6T N1 N6 N 0 1 N N N -12.637 0.336 -9.748 -9.910 -0.971 -1.295 N1 O6T 37 O6T C1 C27 C 0 1 N N N -13.188 0.550 -8.505 -10.775 -1.835 -0.747 C1 O6T 38 O6T O1 O5 O 0 1 N N N -14.424 0.629 -8.220 -10.706 -3.038 -0.913 O1 O6T 39 O6T N2 N7 N 0 1 N N N -12.222 0.698 -7.619 -11.723 -1.254 0.001 N2 O6T 40 O6T C3 C28 C 0 1 N N R -10.898 0.550 -8.216 -11.516 0.203 -0.009 C3 O6T 41 O6T C4 C29 C 0 1 N N N -10.271 -0.707 -7.638 -11.288 0.693 1.434 C4 O6T 42 O6T S1 S1 S 0 1 N N N -10.794 -2.084 -8.617 -9.462 0.578 1.617 S1 O6T 43 O6T O2 O6 O 0 1 N N N -7.369 -5.026 -13.918 -1.713 2.159 1.167 O2 O6T 44 O6T H1 H1 H 0 1 N N N -5.207 -3.679 -13.833 -1.340 -0.730 -1.415 H1 O6T 45 O6T H2 H2 H 0 1 N N N -8.562 -0.175 -20.812 3.545 1.434 -2.348 H2 O6T 46 O6T H3 H3 H 0 1 N N N -7.405 1.004 -21.518 3.785 3.198 -2.361 H3 O6T 47 O6T H4 H4 H 0 1 N N N -6.795 -0.484 -20.719 4.975 2.132 -3.146 H4 O6T 48 O6T H5 H5 H 0 1 N N N -8.612 2.462 -18.103 5.606 4.222 -1.002 H5 O6T 49 O6T H6 H6 H 0 1 N N N -8.789 2.724 -19.871 6.654 3.195 0.006 H6 O6T 50 O6T H7 H7 H 0 1 N N N -9.647 1.362 -19.076 6.803 3.150 -1.767 H7 O6T 51 O6T H8 H8 H 0 1 N N N -4.886 4.172 -17.892 8.637 0.650 2.114 H8 O6T 52 O6T H9 H9 H 0 1 N N N -3.627 5.007 -18.863 8.827 1.531 0.579 H9 O6T 53 O6T H10 H10 H 0 1 N N N -5.363 5.216 -19.273 7.340 1.724 1.538 H10 O6T 54 O6T H11 H11 H 0 1 N N N -3.612 -2.089 -14.811 0.753 -1.885 -1.970 H11 O6T 55 O6T H12 H12 H 0 1 N N N -3.114 4.165 -21.252 8.172 -2.048 -0.263 H12 O6T 56 O6T H13 H13 H 0 1 N N N -4.188 2.910 -21.958 9.321 -0.707 -0.489 H13 O6T 57 O6T H14 H14 H 0 1 N N N -4.834 4.548 -21.600 9.094 -1.422 1.125 H14 O6T 58 O6T H15 H15 H 0 1 N N N -8.424 -1.958 -16.097 0.767 1.993 1.144 H15 O6T 59 O6T H16 H16 H 0 1 N N N -1.104 -0.627 -18.440 6.332 -3.704 1.372 H16 O6T 60 O6T H17 H17 H 0 1 N N N -2.748 -0.687 -19.162 5.240 -4.558 0.256 H17 O6T 61 O6T H18 H18 H 0 1 N N N -1.594 0.596 -19.661 6.368 -3.331 -0.368 H18 O6T 62 O6T H19 H19 H 0 1 N N N -1.756 2.329 -16.257 3.103 -2.123 2.106 H19 O6T 63 O6T H20 H20 H 0 1 N N N -0.602 1.002 -16.621 3.316 -3.846 1.714 H20 O6T 64 O6T H21 H21 H 0 1 N N N -0.859 2.321 -17.813 4.490 -3.022 2.768 H21 O6T 65 O6T H22 H22 H 0 1 N N N -9.499 -2.961 -15.096 -2.849 0.004 -0.733 H22 O6T 66 O6T H23 H23 H 0 1 N N N -10.581 -5.240 -14.395 -4.230 1.211 1.415 H23 O6T 67 O6T H24 H24 H 0 1 N N N -9.550 -5.056 -12.936 -4.170 2.369 0.065 H24 O6T 68 O6T H25 H25 H 0 1 N N N -11.016 -2.604 -13.980 -5.192 0.678 -1.433 H25 O6T 69 O6T H26 H26 H 0 1 N N N -11.979 -3.822 -13.077 -5.252 -0.481 -0.083 H26 O6T 70 O6T H27 H27 H 0 1 N N N -10.346 -3.735 -11.205 -6.714 1.071 1.184 H27 O6T 71 O6T H28 H28 H 0 1 N N N -9.366 -2.532 -12.110 -6.653 2.230 -0.166 H28 O6T 72 O6T H29 H29 H 0 1 N N N -11.331 -1.030 -12.082 -7.676 0.538 -1.664 H29 O6T 73 O6T H30 H30 H 0 1 N N N -12.147 -2.212 -11.003 -7.736 -0.620 -0.313 H30 O6T 74 O6T H31 H31 H 0 1 N N N -9.527 -0.961 -10.232 -9.101 2.117 -0.255 H31 O6T 75 O6T H32 H32 H 0 1 N N N -10.736 1.116 -10.306 -10.530 0.997 -1.768 H32 O6T 76 O6T H33 H33 H 0 1 N N N -13.168 0.206 -10.585 -9.162 -1.208 -1.864 H33 O6T 77 O6T H34 H34 H 0 1 N N N -12.379 0.890 -6.650 -12.431 -1.718 0.474 H34 O6T 78 O6T H35 H35 H 0 1 N N N -10.261 1.432 -8.056 -12.376 0.708 -0.448 H35 O6T 79 O6T H36 H36 H 0 1 N N N -10.601 -0.843 -6.597 -11.624 1.724 1.550 H36 O6T 80 O6T H37 H37 H 0 1 N N N -9.175 -0.624 -7.668 -11.792 0.042 2.148 H37 O6T 81 # # 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 O6T C25 C23 SING N N 1 O6T O4 C22 DOUB N N 2 O6T C20 C19 SING N N 3 O6T C22 C23 SING N N 4 O6T C22 N5 SING N N 5 O6T C23 C26 SING N N 6 O6T C23 C24 SING N N 7 O6T O5 C26 DOUB N N 8 O6T C19 N5 SING N N 9 O6T C19 C21 SING N N 10 O6T C19 C18 SING N N 11 O6T C26 N6 SING N N 12 O6T N5 FE1 SING N N 13 O6T C29 C27 SING N N 14 O6T O3 C18 DOUB N N 15 O6T C18 N4 SING N N 16 O6T N6 C27 SING N N 17 O6T N6 FE1 SING N N 18 O6T C27 C28 SING N N 19 O6T C27 C30 SING N N 20 O6T FE1 N4 SING N N 21 O6T FE1 N7 SING N N 22 O6T N4 C16 SING N N 23 O6T N7 C30 SING N N 24 O6T N7 C15 SING N N 25 O6T C30 O6 DOUB N N 26 O6T C16 C15 DOUB Y N 27 O6T C16 C17 SING Y N 28 O6T C15 C14 SING Y N 29 O6T C17 C12 DOUB Y N 30 O6T C14 C13 DOUB Y N 31 O6T C12 C13 SING Y N 32 O6T C12 C11 SING N N 33 O6T N3 C11 SING N N 34 O6T N3 C10 SING N N 35 O6T C11 O2 DOUB N N 36 O6T C10 C9 SING N N 37 O6T C9 C8 SING N N 38 O6T C8 C6 SING N N 39 O6T C6 C5 SING N N 40 O6T C5 C2 SING N N 41 O6T C5 S1 SING N N 42 O6T N1 C2 SING N N 43 O6T N1 C1 SING N N 44 O6T C2 C3 SING N N 45 O6T S1 C4 SING N N 46 O6T C1 O1 DOUB N N 47 O6T C1 N2 SING N N 48 O6T C3 C4 SING N N 49 O6T C3 N2 SING N N 50 O6T C13 H1 SING N N 51 O6T C20 H2 SING N N 52 O6T C20 H3 SING N N 53 O6T C20 H4 SING N N 54 O6T C21 H5 SING N N 55 O6T C21 H6 SING N N 56 O6T C21 H7 SING N N 57 O6T C24 H8 SING N N 58 O6T C24 H9 SING N N 59 O6T C24 H10 SING N N 60 O6T C14 H11 SING N N 61 O6T C25 H12 SING N N 62 O6T C25 H13 SING N N 63 O6T C25 H14 SING N N 64 O6T C17 H15 SING N N 65 O6T C29 H16 SING N N 66 O6T C29 H17 SING N N 67 O6T C29 H18 SING N N 68 O6T C28 H19 SING N N 69 O6T C28 H20 SING N N 70 O6T C28 H21 SING N N 71 O6T N3 H22 SING N N 72 O6T C10 H23 SING N N 73 O6T C10 H24 SING N N 74 O6T C9 H25 SING N N 75 O6T C9 H26 SING N N 76 O6T C8 H27 SING N N 77 O6T C8 H28 SING N N 78 O6T C6 H29 SING N N 79 O6T C6 H30 SING N N 80 O6T C5 H31 SING N N 81 O6T C2 H32 SING N N 82 O6T N1 H33 SING N N 83 O6T N2 H34 SING N N 84 O6T C3 H35 SING N N 85 O6T C4 H36 SING N N 86 O6T C4 H37 SING N N 87 # # 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 O6T InChI InChI 1.03 "InChI=1S/C29H41N7O6S.Fe/c1-27(2)22(38)35-28(3,4)24(40)31-16-11-10-15(13-17(16)32-25(41)29(5,6)36-23(27)39)21(37)30-12-8-7-9-19-20-18(14-43-19)33-26(42)34-20;/h10-11,13,18-20H,7-9,12,14H2,1-6H3,(H7,30,31,32,33,34,35,36,37,38,39,40,41,42);/q;+4/p-4/t18-,19-,20-;/m0./s1" O6T InChIKey InChI 1.03 IYJBOKSRDTURER-HBSNOMOYSA-J O6T SMILES_CANONICAL CACTVS 3.385 "CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe@@]234)C(=O)NCCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67" O6T SMILES CACTVS 3.385 "CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe]234)C(=O)NCCCC[CH]6SC[CH]7NC(=O)N[CH]67" O6T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C(=O)NCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C" O6T SMILES "OpenEye OEToolkits" 2.0.7 "CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C(=O)NCCCCC6C7C(CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O6T "Create component" 2020-02-17 PDBE O6T "Initial release" 2020-07-01 RCSB ##