data_O7Q # _chem_comp.id O7Q _chem_comp.name "biotC5-1 cofactor" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H39 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 2020-02-18 _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 681.584 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O7Q _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6Y34 _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 O7Q C4 C1 C 0 1 N N N -10.248 -0.653 -7.606 -11.738 -1.115 -1.817 C4 O7Q 1 O7Q C5 C2 C 0 1 N N S -10.685 -1.015 -10.119 -9.723 -1.162 -0.009 C5 O7Q 2 O7Q C7 C3 C 0 1 N N N -10.457 -2.732 -11.922 -7.262 -0.742 0.092 C7 O7Q 3 O7Q C8 C4 C 0 1 N N N -10.882 -3.124 -13.331 -6.160 0.069 0.776 C8 O7Q 4 O7Q O2 O1 O 0 1 N N N -8.476 -1.735 -16.469 -1.341 1.546 1.646 O2 O7Q 5 O7Q C9 C5 C 0 1 N N N -10.173 -4.421 -13.800 -4.801 -0.323 0.193 C9 O7Q 6 O7Q O1 O2 O 0 1 N N N -14.514 0.680 -8.259 -12.287 2.360 0.902 O1 O7Q 7 O7Q C1 C6 C 0 1 N N N -13.324 0.600 -8.535 -12.064 1.197 0.624 C1 O7Q 8 O7Q C2 C7 C 0 1 N N S -11.318 0.337 -9.712 -11.099 -0.880 0.646 C2 O7Q 9 O7Q C3 C8 C 0 1 N N R -11.018 0.583 -8.218 -12.237 -0.853 -0.382 C3 O7Q 10 O7Q N3 N1 N 0 1 N N N -8.201 -3.783 -15.355 -2.398 0.113 0.318 N3 O7Q 11 O7Q C11 C9 C 0 1 N N N -7.720 -2.442 -15.728 -1.274 0.703 0.772 C11 O7Q 12 O7Q C10 C10 C 0 1 N N N -8.738 -4.120 -14.090 -3.699 0.489 0.877 C10 O7Q 13 O7Q C6 C11 C 0 1 N N N -11.313 -1.607 -11.423 -8.621 -0.350 0.676 C6 O7Q 14 O7Q N1 N2 N 0 1 N N N -12.799 0.371 -9.712 -11.097 0.478 1.210 N1 O7Q 15 O7Q N2 N3 N 0 1 N N N -12.296 0.746 -7.616 -12.763 0.518 -0.296 N2 O7Q 16 O7Q S1 S1 S 0 1 N N N -10.838 -2.018 -8.647 -9.976 -0.595 -1.740 S1 O7Q 17 O7Q H1 H1 H 0 1 N N N -10.518 -0.809 -6.551 -11.817 -2.174 -2.066 H1 O7Q 18 O7Q H2 H2 H 0 1 N N N -9.159 -0.527 -7.691 -12.289 -0.508 -2.535 H2 O7Q 19 O7Q H3 H3 H 0 1 N N N -9.607 -0.869 -10.282 -9.493 -2.227 0.018 H3 O7Q 20 O7Q H4 H4 H 0 1 N N N -10.568 -3.599 -11.254 -7.253 -0.537 -0.978 H4 O7Q 21 O7Q H5 H5 H 0 1 N N N -9.405 -2.411 -11.935 -7.088 -1.805 0.259 H5 O7Q 22 O7Q H6 H6 H 0 1 N N N -10.626 -2.307 -14.022 -6.335 1.132 0.609 H6 O7Q 23 O7Q H7 H7 H 0 1 N N N -11.970 -3.287 -13.344 -6.169 -0.137 1.847 H7 O7Q 24 O7Q H8 H8 H 0 1 N N N -10.661 -4.798 -14.711 -4.627 -1.386 0.360 H8 O7Q 25 O7Q H9 H9 H 0 1 N N N -10.236 -5.182 -13.008 -4.793 -0.117 -0.878 H9 O7Q 26 O7Q H10 H10 H 0 1 N N N -10.902 1.151 -10.324 -11.303 -1.614 1.426 H10 O7Q 27 O7Q H11 H11 H 0 1 N N N -10.401 1.487 -8.107 -13.007 -1.576 -0.113 H11 O7Q 28 O7Q H12 H12 H 0 1 N N N -8.144 -4.506 -16.044 -2.345 -0.559 -0.378 H12 O7Q 29 O7Q H14 H14 H 0 1 N N N -8.185 -5.015 -13.770 -3.874 1.551 0.710 H14 O7Q 30 O7Q H15 H15 H 0 1 N N N -8.481 -3.276 -13.433 -3.708 0.283 1.947 H15 O7Q 31 O7Q H16 H16 H 0 1 N N N -11.372 -0.822 -12.191 -8.795 0.712 0.508 H16 O7Q 32 O7Q H17 H17 H 0 1 N N N -12.323 -1.983 -11.206 -8.630 -0.556 1.746 H17 O7Q 33 O7Q H18 H18 H 0 1 N N N -13.348 0.232 -10.536 -10.491 0.802 1.895 H18 O7Q 34 O7Q H19 H19 H 0 1 N N N -12.437 0.942 -6.646 -13.498 0.873 -0.820 H19 O7Q 35 O7Q C12 C12 C 0 1 Y N N ? ? ? 0.037 0.325 0.209 C12 O7Q 36 O7Q C13 C13 C 0 1 Y N N ? ? ? 0.103 -0.644 -0.793 C13 O7Q 37 O7Q C14 C14 C 0 1 Y N N ? ? ? 1.194 0.944 0.681 C14 O7Q 38 O7Q C15 C15 C 0 1 Y N N ? ? ? 2.428 0.541 0.176 C15 O7Q 39 O7Q C16 C16 C 0 1 Y N N ? ? ? 1.315 -1.102 -1.260 C16 O7Q 40 O7Q C17 C17 C 0 1 Y N N ? ? ? 2.493 -0.589 -0.693 C17 O7Q 41 O7Q N4 N4 N 0 1 N N N ? ? ? 3.678 -1.328 -0.696 N4 O7Q 42 O7Q N5 N5 N 0 1 N N N ? ? ? 3.601 1.297 0.338 N5 O7Q 43 O7Q C20 C20 C 0 1 N N N ? ? ? 4.513 -2.382 -0.514 C20 O7Q 44 O7Q C21 C21 C 0 1 N N N ? ? ? 4.406 2.370 0.279 C21 O7Q 45 O7Q FE1 FE1 FE 0 0 N N N ? ? ? 4.847 -0.011 -0.097 FE1 O7Q 46 O7Q C23 C23 C 0 1 N N N ? ? ? 5.126 -2.287 0.917 C23 O7Q 47 O7Q O6 O6 O 0 1 N N N ? ? ? 4.745 -3.251 -1.327 O6 O7Q 48 O7Q C25 C25 C 0 1 N N N ? ? ? 4.005 -2.214 1.956 C25 O7Q 49 O7Q C26 C26 C 0 1 N N N ? ? ? 6.002 -3.512 1.187 C26 O7Q 50 O7Q N7 N7 N 0 1 N N N ? ? ? 5.937 -1.071 0.988 N7 O7Q 51 O7Q C28 C28 C 0 1 N N N ? ? ? 7.166 -0.577 1.192 C28 O7Q 52 O7Q C29 C29 C 0 1 N N N ? ? ? 7.964 -0.267 -0.069 C29 O7Q 53 O7Q O5 O5 O 0 1 N N N ? ? ? 7.612 -0.389 2.304 O5 O7Q 54 O7Q C31 C31 C 0 1 N N N ? ? ? 9.275 0.392 0.365 C31 O7Q 55 O7Q C32 C32 C 0 1 N N N ? ? ? 8.321 -1.600 -0.729 C32 O7Q 56 O7Q C33 C33 C 0 1 N N N ? ? ? 7.338 0.615 -1.131 C33 O7Q 57 O7Q O4 O4 O 0 1 N N N ? ? ? 7.965 0.925 -2.122 O4 O7Q 58 O7Q N6 N6 N 0 1 N N N ? ? ? 6.091 1.021 -0.986 N6 O7Q 59 O7Q C36 C36 C 0 1 N N N ? ? ? 5.434 2.338 -0.856 C36 O7Q 60 O7Q C37 C37 C 0 1 N N N ? ? ? 4.757 2.685 -2.184 C37 O7Q 61 O7Q C38 C38 C 0 1 N N N ? ? ? 6.498 3.394 -0.553 C38 O7Q 62 O7Q O3 O3 O 0 1 N N N ? ? ? 4.326 3.292 1.063 O3 O7Q 63 O7Q H13 H13 H 0 1 N N N ? ? ? -0.811 -1.042 -1.209 H13 O7Q 64 O7Q H20 H20 H 0 1 N N N ? ? ? 1.133 1.724 1.426 H20 O7Q 65 O7Q H21 H21 H 0 1 N N N ? ? ? 1.359 -1.840 -2.047 H21 O7Q 66 O7Q H22 H22 H 0 1 N N N ? ? ? 3.402 -3.120 1.904 H22 O7Q 67 O7Q H23 H23 H 0 1 N N N ? ? ? 4.439 -2.122 2.952 H23 O7Q 68 O7Q H24 H24 H 0 1 N N N ? ? ? 3.377 -1.347 1.752 H24 O7Q 69 O7Q H25 H25 H 0 1 N N N ? ? ? 6.791 -3.567 0.436 H25 O7Q 70 O7Q H26 H26 H 0 1 N N N ? ? ? 6.448 -3.429 2.178 H26 O7Q 71 O7Q H27 H27 H 0 1 N N N ? ? ? 5.391 -4.414 1.138 H27 O7Q 72 O7Q H28 H28 H 0 1 N N N ? ? ? 9.830 -0.291 1.008 H28 O7Q 73 O7Q H29 H29 H 0 1 N N N ? ? ? 9.872 0.628 -0.516 H29 O7Q 74 O7Q H30 H30 H 0 1 N N N ? ? ? 9.057 1.309 0.912 H30 O7Q 75 O7Q H31 H31 H 0 1 N N N ? ? ? 7.407 -2.138 -0.980 H31 O7Q 76 O7Q H32 H32 H 0 1 N N N ? ? ? 8.895 -1.414 -1.637 H32 O7Q 77 O7Q H33 H33 H 0 1 N N N ? ? ? 8.917 -2.199 -0.039 H33 O7Q 78 O7Q H34 H34 H 0 1 N N N ? ? ? 4.015 1.924 -2.423 H34 O7Q 79 O7Q H35 H35 H 0 1 N N N ? ? ? 4.268 3.656 -2.099 H35 O7Q 80 O7Q H36 H36 H 0 1 N N N ? ? ? 5.506 2.723 -2.974 H36 O7Q 81 O7Q H37 H37 H 0 1 N N N ? ? ? 7.223 3.423 -1.367 H37 O7Q 82 O7Q H38 H38 H 0 1 N N N ? ? ? 6.023 4.371 -0.456 H38 O7Q 83 O7Q H39 H39 H 0 1 N N N ? ? ? 7.006 3.142 0.377 H39 O7Q 84 # # 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 O7Q O2 C11 DOUB N N 1 O7Q C11 N3 SING N N 2 O7Q N3 C10 SING N N 3 O7Q C10 C9 SING N N 4 O7Q C9 C8 SING N N 5 O7Q C8 C7 SING N N 6 O7Q C7 C6 SING N N 7 O7Q C6 C5 SING N N 8 O7Q C5 C2 SING N N 9 O7Q C5 S1 SING N N 10 O7Q C2 N1 SING N N 11 O7Q C2 C3 SING N N 12 O7Q N1 C1 SING N N 13 O7Q S1 C4 SING N N 14 O7Q C1 O1 DOUB N N 15 O7Q C1 N2 SING N N 16 O7Q C3 N2 SING N N 17 O7Q C3 C4 SING N N 18 O7Q C4 H1 SING N N 19 O7Q C4 H2 SING N N 20 O7Q C5 H3 SING N N 21 O7Q C7 H4 SING N N 22 O7Q C7 H5 SING N N 23 O7Q C8 H6 SING N N 24 O7Q C8 H7 SING N N 25 O7Q C9 H8 SING N N 26 O7Q C9 H9 SING N N 27 O7Q C2 H10 SING N N 28 O7Q C3 H11 SING N N 29 O7Q N3 H12 SING N N 30 O7Q C10 H14 SING N N 31 O7Q C10 H15 SING N N 32 O7Q C6 H16 SING N N 33 O7Q C6 H17 SING N N 34 O7Q N1 H18 SING N N 35 O7Q N2 H19 SING N N 36 O7Q C11 C12 SING N N 37 O7Q C12 C13 SING Y N 38 O7Q C12 C14 DOUB Y N 39 O7Q C14 C15 SING Y N 40 O7Q C13 C16 DOUB Y N 41 O7Q C16 C17 SING Y N 42 O7Q C17 C15 DOUB Y N 43 O7Q C17 N4 SING N N 44 O7Q C15 N5 SING N N 45 O7Q N4 C20 SING N N 46 O7Q N5 C21 SING N N 47 O7Q N5 FE1 SING N N 48 O7Q FE1 N4 SING N N 49 O7Q C20 C23 SING N N 50 O7Q C20 O6 DOUB N N 51 O7Q C23 C25 SING N N 52 O7Q C23 C26 SING N N 53 O7Q C23 N7 SING N N 54 O7Q N7 FE1 SING N N 55 O7Q N7 C28 SING N N 56 O7Q C28 C29 SING N N 57 O7Q C28 O5 DOUB N N 58 O7Q C29 C31 SING N N 59 O7Q C29 C32 SING N N 60 O7Q C29 C33 SING N N 61 O7Q C33 O4 DOUB N N 62 O7Q C33 N6 SING N N 63 O7Q N6 FE1 SING N N 64 O7Q N6 C36 SING N N 65 O7Q C36 C37 SING N N 66 O7Q C36 C21 SING N N 67 O7Q C36 C38 SING N N 68 O7Q C21 O3 DOUB N N 69 O7Q C13 H13 SING N N 70 O7Q C14 H20 SING N N 71 O7Q C16 H21 SING N N 72 O7Q C25 H22 SING N N 73 O7Q C25 H23 SING N N 74 O7Q C25 H24 SING N N 75 O7Q C26 H25 SING N N 76 O7Q C26 H26 SING N N 77 O7Q C26 H27 SING N N 78 O7Q C31 H28 SING N N 79 O7Q C31 H29 SING N N 80 O7Q C31 H30 SING N N 81 O7Q C32 H31 SING N N 82 O7Q C32 H32 SING N N 83 O7Q C32 H33 SING N N 84 O7Q C37 H34 SING N N 85 O7Q C37 H35 SING N N 86 O7Q C37 H36 SING N N 87 O7Q C38 H37 SING N N 88 O7Q C38 H38 SING N N 89 O7Q C38 H39 SING N N 90 # # 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 O7Q InChI InChI 1.03 "InChI=1S/C30H43N7O6S.Fe/c1-28(2)23(39)36-29(3,4)25(41)32-17-12-11-16(14-18(17)33-26(42)30(5,6)37-24(28)40)22(38)31-13-9-7-8-10-20-21-19(15-44-20)34-27(43)35-21;/h11-12,14,19-21H,7-10,13,15H2,1-6H3,(H7,31,32,33,34,35,36,37,38,39,40,41,42,43);/q;+4/p-4/t19-,20-,21-;/m0./s1" O7Q InChIKey InChI 1.03 IGNFDZJXHVAJJQ-OCIDDWSYSA-J O7Q 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)NCCCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67" O7Q 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)NCCCCC[CH]6SC[CH]7NC(=O)N[CH]67" O7Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C(=O)NCCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C" O7Q SMILES "OpenEye OEToolkits" 2.0.7 "CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C(=O)NCCCCCC6C7C(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 O7Q "Create component" 2020-02-18 PDBE O7Q "Other modification" 2020-02-18 PDBE O7Q "Initial release" 2020-07-01 RCSB ##