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  
##
