data_9CO
#

_chem_comp.id                                   9CO
_chem_comp.name                                 "[CoBr(appy)-Biot]Br"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C39 H40 Co N8 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-02-21
_chem_comp.pdbx_modified_date                   2019-03-08
_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                       775.784
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9CO
_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  Y
_chem_comp.pdbx_model_coordinates_db_code       6FRY
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
9CO  C10  C1   C   0  1  N  N  N  19.554  24.902  -14.338  ?  ?  ?  C10  9CO   1  
9CO  O2   O1   O   0  1  N  N  N  19.601  26.018  -15.001  ?  ?  ?  O2   9CO   2  
9CO  C9   C2   C   0  1  N  N  N  18.294  24.362  -13.793  ?  ?  ?  C9   9CO   3  
9CO  C8   C3   C   0  1  N  N  N  17.481  25.519  -13.108  ?  ?  ?  C8   9CO   4  
9CO  C7   C4   C   0  1  N  N  N  18.258  26.113  -11.910  ?  ?  ?  C7   9CO   5  
9CO  C6   C5   C   0  1  N  N  N  17.424  27.245  -11.345  ?  ?  ?  C6   9CO   6  
9CO  C4   C6   C   0  1  N  N  S  17.969  27.896  -10.040  ?  ?  ?  C4   9CO   7  
9CO  S1   S1   S   0  1  N  N  N  17.873  26.832   -8.584  ?  ?  ?  S1   9CO   8  
9CO  C5   C7   C   0  1  N  N  N  18.476  28.200   -7.529  ?  ?  ?  C5   9CO   9  
9CO  C2   C8   C   0  1  N  N  R  17.697  29.408   -8.074  ?  ?  ?  C2   9CO  10  
9CO  N1   N1   N   0  1  N  N  N  16.348  29.608   -7.427  ?  ?  ?  N1   9CO  11  
9CO  C1   C9   C   0  1  N  N  N  15.441  29.422   -8.389  ?  ?  ?  C1   9CO  12  
9CO  O1   O2   O   0  1  N  N  N  14.158  29.431   -8.138  ?  ?  ?  O1   9CO  13  
9CO  N2   N2   N   0  1  N  N  N  15.915  29.219   -9.676  ?  ?  ?  N2   9CO  14  
9CO  C3   C10  C   0  1  N  N  S  17.370  29.261   -9.613  ?  ?  ?  C3   9CO  15  
9CO  N3   N3   N   0  1  N  N  N  20.649  24.104  -14.098  ?  ?  ?  N3   9CO  16  
9CO  C11  C11  C   0  1  N  N  N  22.002  24.679  -14.443  ?  ?  ?  C11  9CO  17  
9CO  C12  C12  C   0  1  N  N  N  22.299  24.031  -15.745  ?  ?  ?  C12  9CO  18  
9CO  C13  C13  C   0  1  N  N  N  23.363  24.916  -16.425  ?  ?  ?  C13  9CO  19  
9CO  CO1  CO1  CO  0  0  N  N  N  28.321  24.432  -18.257  ?  ?  ?  CO1  9CO  20  
9CO  C14  C14  C   0  1  Y  N  N  27.158  21.452  -17.661  ?  ?  ?  C14  9CO  21  
9CO  C15  C15  C   0  1  Y  N  N  26.297  20.532  -17.158  ?  ?  ?  C15  9CO  22  
9CO  C16  C16  C   0  1  Y  N  N  25.235  20.965  -16.470  ?  ?  ?  C16  9CO  23  
9CO  C17  C17  C   0  1  Y  N  N  25.104  22.301  -16.305  ?  ?  ?  C17  9CO  24  
9CO  C18  C18  C   0  1  Y  N  N  25.930  23.318  -16.773  ?  ?  ?  C18  9CO  25  
9CO  C19  C19  C   0  1  N  N  S  25.701  24.742  -16.510  ?  ?  ?  C19  9CO  26  
9CO  C20  C20  C   0  1  Y  N  N  25.695  25.657  -17.657  ?  ?  ?  C20  9CO  27  
9CO  C21  C21  C   0  1  Y  N  N  24.747  26.584  -17.788  ?  ?  ?  C21  9CO  28  
9CO  C22  C22  C   0  1  Y  N  N  24.814  27.495  -18.758  ?  ?  ?  C22  9CO  29  
9CO  C23  C23  C   0  1  Y  N  N  25.840  27.554  -19.589  ?  ?  ?  C23  9CO  30  
9CO  C24  C24  C   0  1  Y  N  N  26.828  26.710  -19.429  ?  ?  ?  C24  9CO  31  
9CO  C25  C25  C   0  1  Y  N  N  27.940  26.740  -20.151  ?  ?  ?  C25  9CO  32  
9CO  C26  C26  C   0  1  Y  N  N  28.154  27.652  -21.119  ?  ?  ?  C26  9CO  33  
9CO  C27  C27  C   0  1  Y  N  N  29.277  27.745  -21.826  ?  ?  ?  C27  9CO  34  
9CO  C28  C28  C   0  1  Y  N  N  30.268  26.908  -21.598  ?  ?  ?  C28  9CO  35  
9CO  C29  C29  C   0  1  Y  N  N  30.072  25.989  -20.655  ?  ?  ?  C29  9CO  36  
9CO  C30  C30  C   0  1  Y  N  N  26.742  25.130  -15.516  ?  ?  ?  C30  9CO  37  
9CO  C31  C31  C   0  1  Y  N  N  26.594  25.484  -14.201  ?  ?  ?  C31  9CO  38  
9CO  C32  C32  C   0  1  Y  N  N  27.716  25.733  -13.454  ?  ?  ?  C32  9CO  39  
9CO  C33  C33  C   0  1  Y  N  N  28.937  25.562  -13.975  ?  ?  ?  C33  9CO  40  
9CO  C34  C34  C   0  1  Y  N  N  29.126  25.212  -15.283  ?  ?  ?  C34  9CO  41  
9CO  C35  C35  C   0  1  Y  N  N  30.351  24.859  -16.055  ?  ?  ?  C35  9CO  42  
9CO  C36  C36  C   0  1  Y  N  N  31.544  24.654  -15.557  ?  ?  ?  C36  9CO  43  
9CO  C37  C37  C   0  1  Y  N  N  32.613  24.238  -16.267  ?  ?  ?  C37  9CO  44  
9CO  C38  C38  C   0  1  Y  N  N  32.524  23.868  -17.525  ?  ?  ?  C38  9CO  45  
9CO  C39  C39  C   0  1  Y  N  N  31.329  23.944  -18.038  ?  ?  ?  C39  9CO  46  
9CO  N4   N4   N   0  1  Y  N  N  26.979  22.799  -17.466  ?  ?  ?  N4   9CO  47  
9CO  N5   N5   N   0  1  Y  N  N  28.018  25.015  -15.958  ?  ?  ?  N5   9CO  48  
9CO  N6   N6   N   0  1  Y  N  N  30.308  24.370  -17.295  ?  ?  ?  N6   9CO  49  
9CO  N7   N7   N   0  1  Y  N  N  28.933  25.893  -19.952  ?  ?  ?  N7   9CO  50  
9CO  N8   N8   N   0  1  Y  N  N  26.708  25.808  -18.492  ?  ?  ?  N8   9CO  51  
9CO  O3   O3   O   0  1  N  N  N  24.557  24.966  -15.606  ?  ?  ?  O3   9CO  52  
9CO  O4   O4   O   0  1  N  N  N  28.422  23.124  -20.392  ?  ?  ?  O4   9CO  53  
9CO  H1   H1   H   0  1  N  N  N  17.698  23.928  -14.609  ?  ?  ?  H1   9CO  54  
9CO  H2   H2   H   0  1  N  N  N  18.520  23.583  -13.050  ?  ?  ?  H2   9CO  55  
9CO  H3   H3   H   0  1  N  N  N  17.296  26.314  -13.846  ?  ?  ?  H3   9CO  56  
9CO  H4   H4   H   0  1  N  N  N  16.520  25.120  -12.751  ?  ?  ?  H4   9CO  57  
9CO  H5   H5   H   0  1  N  N  N  18.413  25.341  -11.142  ?  ?  ?  H5   9CO  58  
9CO  H6   H6   H   0  1  N  N  N  19.233  26.496  -12.247  ?  ?  ?  H6   9CO  59  
9CO  H7   H7   H   0  1  N  N  N  17.356  28.031  -12.112  ?  ?  ?  H7   9CO  60  
9CO  H8   H8   H   0  1  N  N  N  16.419  26.852  -11.133  ?  ?  ?  H8   9CO  61  
9CO  H9   H9   H   0  1  N  N  N  19.047  28.055  -10.191  ?  ?  ?  H9   9CO  62  
9CO  H10  H10  H   0  1  N  N  N  18.240  28.019   -6.470  ?  ?  ?  H10  9CO  63  
9CO  H11  H11  H   0  1  N  N  N  19.561  28.342   -7.643  ?  ?  ?  H11  9CO  64  
9CO  H12  H12  H   0  1  N  N  N  18.304  30.315   -7.934  ?  ?  ?  H12  9CO  65  
9CO  H13  H13  H   0  1  N  N  N  16.169  29.834   -6.470  ?  ?  ?  H13  9CO  66  
9CO  H14  H14  H   0  1  N  N  N  15.361  29.071  -10.495  ?  ?  ?  H14  9CO  67  
9CO  H15  H15  H   0  1  N  N  N  17.802  30.091  -10.191  ?  ?  ?  H15  9CO  68  
9CO  H16  H16  H   0  1  N  N  N  20.553  23.186  -13.713  ?  ?  ?  H16  9CO  69  
9CO  H17  H17  H   0  1  N  N  N  22.753  24.412  -13.685  ?  ?  ?  H17  9CO  70  
9CO  H18  H18  H   0  1  N  N  N  21.956  25.773  -14.544  ?  ?  ?  H18  9CO  71  
9CO  H19  H19  H   0  1  N  N  N  21.391  23.981  -16.364  ?  ?  ?  H19  9CO  72  
9CO  H20  H20  H   0  1  N  N  N  22.691  23.015  -15.586  ?  ?  ?  H20  9CO  73  
9CO  H21  H21  H   0  1  N  N  N  23.613  24.495  -17.410  ?  ?  ?  H21  9CO  74  
9CO  H22  H22  H   0  1  N  N  N  22.965  25.933  -16.552  ?  ?  ?  H22  9CO  75  
9CO  H23  H23  H   0  1  N  N  N  28.010  21.114  -18.232  ?  ?  ?  H23  9CO  76  
9CO  H24  H24  H   0  1  N  N  N  26.465  19.476  -17.309  ?  ?  ?  H24  9CO  77  
9CO  H25  H25  H   0  1  N  N  N  24.511  20.275  -16.062  ?  ?  ?  H25  9CO  78  
9CO  H26  H26  H   0  1  N  N  N  24.244  22.621  -15.734  ?  ?  ?  H26  9CO  79  
9CO  H27  H27  H   0  1  N  N  N  23.915  26.597  -17.100  ?  ?  ?  H27  9CO  80  
9CO  H28  H28  H   0  1  N  N  N  24.008  28.205  -18.868  ?  ?  ?  H28  9CO  81  
9CO  H29  H29  H   0  1  N  N  N  25.863  28.284  -20.384  ?  ?  ?  H29  9CO  82  
9CO  H30  H30  H   0  1  N  N  N  27.362  28.354  -21.335  ?  ?  ?  H30  9CO  83  
9CO  H31  H31  H   0  1  N  N  N  29.376  28.506  -22.586  ?  ?  ?  H31  9CO  84  
9CO  H32  H32  H   0  1  N  N  N  31.195  26.964  -22.149  ?  ?  ?  H32  9CO  85  
9CO  H33  H33  H   0  1  N  N  N  30.867  25.288  -20.446  ?  ?  ?  H33  9CO  86  
9CO  H34  H34  H   0  1  N  N  N  25.611  25.565  -13.761  ?  ?  ?  H34  9CO  87  
9CO  H35  H35  H   0  1  N  N  N  27.614  26.071  -12.433  ?  ?  ?  H35  9CO  88  
9CO  H36  H36  H   0  1  N  N  N  29.800  25.705  -13.342  ?  ?  ?  H36  9CO  89  
9CO  H37  H37  H   0  1  N  N  N  31.683  24.831  -14.501  ?  ?  ?  H37  9CO  90  
9CO  H38  H38  H   0  1  N  N  N  33.578  24.208  -15.783  ?  ?  ?  H38  9CO  91  
9CO  H39  H39  H   0  1  N  N  N  33.378  23.526  -18.091  ?  ?  ?  H39  9CO  92  
9CO  H40  H40  H   0  1  N  N  N  31.165  23.661  -19.067  ?  ?  ?  H40  9CO  93  
#   #
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
9CO  C27  C28  DOUB  Y  N    1  
9CO  C27  C26  SING  Y  N    2  
9CO  C28  C29  SING  Y  N    3  
9CO  C26  C25  DOUB  Y  N    4  
9CO  C29  N7   DOUB  Y  N    5  
9CO  C25  N7   SING  Y  N    6  
9CO  C25  C24  SING  N  N    7  
9CO  N7   CO1  SING  N  N    8  
9CO  C23  C24  DOUB  Y  N    9  
9CO  C23  C22  SING  Y  N   10  
9CO  C24  N8   SING  Y  N   11  
9CO  C22  C21  DOUB  Y  N   12  
9CO  N8   CO1  SING  N  N   13  
9CO  N8   C20  DOUB  Y  N   14  
9CO  CO1  N4   SING  N  N   15  
9CO  CO1  N6   SING  N  N   16  
9CO  CO1  N5   SING  N  N   17  
9CO  C39  C38  DOUB  Y  N   18  
9CO  C39  N6   SING  Y  N   19  
9CO  C21  C20  SING  Y  N   20  
9CO  C14  N4   DOUB  Y  N   21  
9CO  C14  C15  SING  Y  N   22  
9CO  C20  C19  SING  N  N   23  
9CO  C38  C37  SING  Y  N   24  
9CO  N4   C18  SING  Y  N   25  
9CO  N6   C35  DOUB  Y  N   26  
9CO  C15  C16  DOUB  Y  N   27  
9CO  C18  C19  SING  N  N   28  
9CO  C18  C17  DOUB  Y  N   29  
9CO  C19  O3   SING  N  N   30  
9CO  C19  C30  SING  N  N   31  
9CO  C16  C17  SING  Y  N   32  
9CO  C13  C12  SING  N  N   33  
9CO  C13  O3   SING  N  N   34  
9CO  C37  C36  DOUB  Y  N   35  
9CO  C35  C36  SING  Y  N   36  
9CO  C35  C34  SING  N  N   37  
9CO  N5   C30  DOUB  Y  N   38  
9CO  N5   C34  SING  Y  N   39  
9CO  C12  C11  SING  N  N   40  
9CO  C30  C31  SING  Y  N   41  
9CO  C34  C33  DOUB  Y  N   42  
9CO  O2   C10  DOUB  N  N   43  
9CO  C11  N3   SING  N  N   44  
9CO  C10  N3   SING  N  N   45  
9CO  C10  C9   SING  N  N   46  
9CO  C31  C32  DOUB  Y  N   47  
9CO  C33  C32  SING  Y  N   48  
9CO  C9   C8   SING  N  N   49  
9CO  C8   C7   SING  N  N   50  
9CO  C7   C6   SING  N  N   51  
9CO  C6   C4   SING  N  N   52  
9CO  C4   C3   SING  N  N   53  
9CO  C4   S1   SING  N  N   54  
9CO  N2   C3   SING  N  N   55  
9CO  N2   C1   SING  N  N   56  
9CO  C3   C2   SING  N  N   57  
9CO  S1   C5   SING  N  N   58  
9CO  C1   O1   DOUB  N  N   59  
9CO  C1   N1   SING  N  N   60  
9CO  C2   C5   SING  N  N   61  
9CO  C2   N1   SING  N  N   62  
9CO  CO1  O4   SING  N  N   63  
9CO  C9   H1   SING  N  N   64  
9CO  C9   H2   SING  N  N   65  
9CO  C8   H3   SING  N  N   66  
9CO  C8   H4   SING  N  N   67  
9CO  C7   H5   SING  N  N   68  
9CO  C7   H6   SING  N  N   69  
9CO  C6   H7   SING  N  N   70  
9CO  C6   H8   SING  N  N   71  
9CO  C4   H9   SING  N  N   72  
9CO  C5   H10  SING  N  N   73  
9CO  C5   H11  SING  N  N   74  
9CO  C2   H12  SING  N  N   75  
9CO  N1   H13  SING  N  N   76  
9CO  N2   H14  SING  N  N   77  
9CO  C3   H15  SING  N  N   78  
9CO  N3   H16  SING  N  N   79  
9CO  C11  H17  SING  N  N   80  
9CO  C11  H18  SING  N  N   81  
9CO  C12  H19  SING  N  N   82  
9CO  C12  H20  SING  N  N   83  
9CO  C13  H21  SING  N  N   84  
9CO  C13  H22  SING  N  N   85  
9CO  C14  H23  SING  N  N   86  
9CO  C15  H24  SING  N  N   87  
9CO  C16  H25  SING  N  N   88  
9CO  C17  H26  SING  N  N   89  
9CO  C21  H27  SING  N  N   90  
9CO  C22  H28  SING  N  N   91  
9CO  C23  H29  SING  N  N   92  
9CO  C26  H30  SING  N  N   93  
9CO  C27  H31  SING  N  N   94  
9CO  C28  H32  SING  N  N   95  
9CO  C29  H33  SING  N  N   96  
9CO  C31  H34  SING  N  N   97  
9CO  C32  H35  SING  N  N   98  
9CO  C33  H36  SING  N  N   99  
9CO  C36  H37  SING  N  N  100  
9CO  C37  H38  SING  N  N  101  
9CO  C38  H39  SING  N  N  102  
9CO  C39  H40  SING  N  N  103  
#   #
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
9CO  InChI             InChI                 1.03   "InChI=1S/C39H40N8O3S.Co.H2O/c48-36(20-2-1-16-32-37-31(26-51-32)46-38(49)47-37)43-24-11-25-50-39(33-17-5-8-23-42-33,34-18-9-14-29(44-34)27-12-3-6-21-40-27)35-19-10-15-30(45-35)28-13-4-7-22-41-28;;/h3-10,12-15,17-19,21-23,31-32,37H,1-2,11,16,20,24-26H2,(H,43,48)(H2,46,47,49);;1H2/q;+1;/p-1/t31-,32-,37-;;/m0../s1"  
9CO  InChIKey          InChI                 1.03   NCFCRPQXVBNPES-LKZHLUJJSA-M  
9CO  SMILES_CANONICAL  CACTVS                3.385  "O.[Co].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCO[C@@](c3ccccn3)(c4cccc(n4)c5ccccn5)c6cccc(n6)c7ccccn7"  
9CO  SMILES            CACTVS                3.385  "O.[Co].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCO[C](c3ccccn3)(c4cccc(n4)c5ccccn5)c6cccc(n6)c7ccccn7"  
9CO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCO[C@]34C5=[N]6C(=CC=C5)C7=[N]([Co]68([N]9=CC=CC=C9C1=CC=CC3=[N]81)([N]1=CC=CC=C41)[O])C=CC=C7)NC(=O)N2"  
9CO  SMILES            "OpenEye OEToolkits"  2.0.6  "C1C2C(C(S1)CCCCC(=O)NCCCOC34C5=[N]6C(=CC=C5)C7=[N]([Co]68([N]9=CC=CC=C9C1=CC=CC3=[N]81)([N]1=CC=CC=C41)[O])C=CC=C7)NC(=O)N2"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
9CO  "Create component"  2018-02-21  EBI   
9CO  "Initial release"   2019-03-13  RCSB  
##
