data_OY8
#

_chem_comp.id                                   OY8
_chem_comp.name                                 "Metala-Carborane di-ethyl-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H12 B18 Co N2 O4 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   6
_chem_comp.pdbx_initial_date                    2020-04-07
_chem_comp.pdbx_modified_date                   2020-09-04
_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                       517.853
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OY8
_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       6YKC
_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
OY8  O4   O1   O   0  1  N  N  N   5.756  7.014  79.736   5.756  7.014  79.736  O4   OY8   1  
OY8  B8   B1   B   0  1  N  N  N  -0.888  6.552  81.623  -0.888  6.552  81.623  B8   OY8   2  
OY8  B2   B2   B   0  1  N  N  N  -0.217  7.879  82.585  -0.217  7.879  82.585  B2   OY8   3  
OY8  B3   B3   B   0  1  N  N  N  -1.791  7.146  82.991  -1.791  7.146  82.991  B3   OY8   4  
OY8  B9   B4   B   0  1  N  N  N   0.838  6.534  82.046   0.838  6.534  82.046  B9   OY8   5  
OY8  B1   B5   B   0  1  N  N  N   0.970  7.196  83.690   0.970  7.196  83.690  B1   OY8   6  
OY8  C1   C1   C   1  1  N  N  N   1.039  5.489  83.427   1.039  5.489  83.427  C1   OY8   7  
OY8  B7   B6   B   0  1  N  N  N  -1.637  5.358  82.683  -1.637  5.358  82.683  B7   OY8   8  
OY8  B6   B7   B   0  1  N  N  N  -1.517  6.073  84.349  -1.517  6.073  84.349  B6   OY8   9  
OY8  B5   B8   B   0  1  N  N  N   0.171  6.126  84.823   0.171  6.126  84.823  B5   OY8  10  
OY8  B4   B9   B   0  1  N  N  N  -0.667  7.600  84.317  -0.667  7.600  84.317  B4   OY8  11  
OY8  C4   C2   C   2  1  N  N  N  -0.421  4.862  83.756  -0.421  4.862  83.756  C4   OY8  12  
OY8  C5   C3   C   0  1  N  N  N  -0.567  3.512  84.469  -0.567  3.512  84.469  C5   OY8  13  
OY8  C6   C4   C   0  1  N  N  N  -0.444  3.577  85.980  -0.444  3.577  85.980  C6   OY8  14  
OY8  S1   S1   S   0  1  N  N  N  -1.529  2.342  86.771  -1.529  2.342  86.771  S1   OY8  15  
OY8  O1   O2   O   0  1  N  N  N  -3.001  2.660  86.556  -3.001  2.660  86.556  O1   OY8  16  
OY8  O2   O3   O   0  1  N  N  N  -1.312  2.466  88.196  -1.312  2.466  88.196  O2   OY8  17  
OY8  N1   N1   N   0  1  N  N  N  -1.166  0.876  86.155  -1.166  0.876  86.155  N1   OY8  18  
OY8  S2   S2   S   0  1  N  N  N   5.389  5.916  80.722   5.389  5.916  80.722  S2   OY8  19  
OY8  O3   O4   O   0  1  N  N  N   6.380  4.772  80.663   6.380  4.772  80.663  O3   OY8  20  
OY8  N2   N2   N   0  1  N  N  N   5.110  6.507  82.176   5.110  6.507  82.176  N2   OY8  21  
OY8  C8   C5   C   0  1  N  N  N   3.814  5.192  80.131   3.814  5.192  80.131  C8   OY8  22  
OY8  C7   C6   C   0  1  N  N  N   3.168  4.394  81.254   3.168  4.394  81.254  C7   OY8  23  
OY8  C2   C7   C   2  1  N  N  N   1.838  3.697  80.877   1.838  3.697  80.877  C2   OY8  24  
OY8  B15  B10  B   0  1  N  N  N   1.781  3.192  79.177   1.781  3.192  79.177  B15  OY8  25  
OY8  B13  B11  B   0  1  N  N  N   1.954  2.024  80.526   1.954  2.024  80.526  B13  OY8  26  
OY8  B14  B12  B   0  1  N  N  N   0.999  2.667  81.928   0.999  2.667  81.928  B14  OY8  27  
OY8  B16  B13  B   0  1  N  N  N   0.078  3.228  78.731   0.078  3.228  78.731  B16  OY8  28  
OY8  B17  B14  B   0  1  N  N  N  -0.822  2.096  79.762  -0.822  2.096  79.762  B17  OY8  29  
OY8  B11  B15  B   0  1  N  N  N   0.359  1.353  80.891   0.359  1.353  80.891  B11  OY8  30  
OY8  B12  B16  B   0  1  N  N  N   0.831  1.687  79.212   0.831  1.687  79.212  B12  OY8  31  
OY8  B18  B17  B   0  1  N  N  N  -0.855  3.857  80.098  -0.855  3.857  80.098  B18  OY8  32  
OY8  CO1  CO1  CO  0  0  N  N  N   0.155  4.629  81.746   0.155  4.629  81.746  CO1  OY8  33  
OY8  B10  B18  B   0  1  N  N  N  -0.706  2.672  81.443  -0.706  2.672  81.443  B10  OY8  34  
OY8  C3   C8   C   1  1  N  N  N   0.747  4.420  79.812   0.747  4.420  79.812  C3   OY8  35  
OY8  H2   H2   H   0  1  N  N  N  -1.557  3.100  84.223  -1.557  3.100  84.223  H2   OY8  36  
OY8  H3   H3   H   0  1  N  N  N   0.215  2.838  84.090   0.215  2.838  84.090  H3   OY8  37  
OY8  H4   H4   H   0  1  N  N  N   0.599  3.377  86.266   0.599  3.377  86.266  H4   OY8  38  
OY8  H5   H5   H   0  1  N  N  N  -0.732  4.582  86.322  -0.732  4.582  86.323  H5   OY8  39  
OY8  H6   H6   H   0  1  N  N  N  -1.751  0.183  86.576  -1.751  0.183  86.576  H6   OY8  40  
OY8  H7   H7   H   0  1  N  N  N  -1.317  0.883  85.166  -1.317  0.883  85.166  H7   OY8  41  
OY8  H8   H8   H   0  1  N  N  N   4.872  5.762  82.799   4.872  5.762  82.799  H8   OY8  42  
OY8  H9   H9   H   0  1  N  N  N   5.930  6.972  82.510   5.930  6.971  82.510  H9   OY8  43  
OY8  H10  H10  H   0  1  N  N  N   3.135  5.998  79.817   3.135  5.998  79.817  H10  OY8  44  
OY8  H11  H11  H   0  1  N  N  N   4.014  4.528  79.277   4.014  4.528  79.277  H11  OY8  45  
OY8  H12  H12  H   0  1  N  N  N   3.880  3.620  81.576   3.880  3.620  81.576  H12  OY8  46  
OY8  H13  H13  H   0  1  N  N  N   2.969  5.080  82.090   2.969  5.080  82.090  H13  OY8  47  
#   #
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
OY8  O4   S2   DOUB  N  N   1  
OY8  B8   B2   SING  N  N   2  
OY8  B8   B3   SING  N  N   3  
OY8  B8   B9   SING  N  N   4  
OY8  B8   B7   SING  N  N   5  
OY8  B8   CO1  SING  N  N   6  
OY8  B2   B3   SING  N  N   7  
OY8  B2   B9   SING  N  N   8  
OY8  B2   B1   SING  N  N   9  
OY8  B3   B6   SING  N  N  10  
OY8  B9   B1   SING  N  N  11  
OY8  B9   C1   SING  N  N  12  
OY8  B9   CO1  SING  N  N  13  
OY8  B1   C1   SING  N  N  14  
OY8  B1   B5   SING  N  N  15  
OY8  C1   C4   SING  N  N  16  
OY8  C1   CO1  SING  N  N  17  
OY8  B7   C4   SING  N  N  18  
OY8  B7   CO1  SING  N  N  19  
OY8  B6   B5   SING  N  N  20  
OY8  B6   B4   SING  N  N  21  
OY8  B6   C4   SING  N  N  22  
OY8  B5   B4   SING  N  N  23  
OY8  C4   C5   SING  N  N  24  
OY8  C4   CO1  SING  N  N  25  
OY8  C5   C6   SING  N  N  26  
OY8  C6   S1   SING  N  N  27  
OY8  S1   O1   DOUB  N  N  28  
OY8  S1   O2   DOUB  N  N  29  
OY8  S1   N1   SING  N  N  30  
OY8  S2   O3   DOUB  N  N  31  
OY8  S2   N2   SING  N  N  32  
OY8  S2   C8   SING  N  N  33  
OY8  C8   C7   SING  N  N  34  
OY8  C7   C2   SING  N  N  35  
OY8  C2   B13  SING  N  N  36  
OY8  C2   B14  SING  N  N  37  
OY8  C2   CO1  SING  N  N  38  
OY8  C2   C3   SING  N  N  39  
OY8  B15  B13  SING  N  N  40  
OY8  B15  B16  SING  N  N  41  
OY8  B15  B12  SING  N  N  42  
OY8  B15  C3   SING  N  N  43  
OY8  B13  B11  SING  N  N  44  
OY8  B13  B12  SING  N  N  45  
OY8  B14  B11  SING  N  N  46  
OY8  B14  CO1  SING  N  N  47  
OY8  B14  B10  SING  N  N  48  
OY8  B16  B17  SING  N  N  49  
OY8  B16  B12  SING  N  N  50  
OY8  B16  B18  SING  N  N  51  
OY8  B16  C3   SING  N  N  52  
OY8  B17  B11  SING  N  N  53  
OY8  B17  B12  SING  N  N  54  
OY8  B17  B18  SING  N  N  55  
OY8  B17  B10  SING  N  N  56  
OY8  B11  B12  SING  N  N  57  
OY8  B11  B10  SING  N  N  58  
OY8  B18  CO1  SING  N  N  59  
OY8  B18  C3   SING  N  N  60  
OY8  CO1  B10  SING  N  N  61  
OY8  CO1  C3   SING  N  N  62  
OY8  C5   H2   SING  N  N  63  
OY8  C5   H3   SING  N  N  64  
OY8  C6   H4   SING  N  N  65  
OY8  C6   H5   SING  N  N  66  
OY8  N1   H6   SING  N  N  67  
OY8  N1   H7   SING  N  N  68  
OY8  N2   H8   SING  N  N  69  
OY8  N2   H9   SING  N  N  70  
OY8  C8   H10  SING  N  N  71  
OY8  C8   H11  SING  N  N  72  
OY8  C7   H12  SING  N  N  73  
OY8  C7   H13  SING  N  N  74  
OY8  B4   B1   SING  N  N  75  
OY8  B4   B2   SING  N  N  76  
OY8  B4   B3   SING  N  N  77  
OY8  B5   C1   SING  N  N  78  
OY8  B5   C4   SING  N  N  79  
OY8  B7   B3   SING  N  N  80  
OY8  B7   B6   SING  N  N  81  
OY8  B10  B18  SING  N  N  82  
OY8  C2   B15  SING  N  N  83  
OY8  B13  B14  SING  N  N  84  
#   #
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
OY8  InChI             InChI                 1.03   "InChI=1S/2C4H6B9NO2S.Co/c2*14-17(15,16)2-1-4-3-5-7-6(4)10(4)8(3,4)9(3,5)11(5,7)12(6,7,10)13(8,9,10)11;/h2*1-2H2,(H2,14,15,16);/q;;+6"  
OY8  InChIKey          InChI                 1.03   ZFLDGVQOTLFANW-UHFFFAOYSA-N  
OY8  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)CC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CC[S](N)(=O)=O"  
OY8  SMILES            CACTVS                3.385  "N[S](=O)(=O)CC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CC[S](N)(=O)=O"  
OY8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "B1234B567B189B212B33%10B454B656B787B911[C+2]232([C+]4%105[Co]76121234B567B118B559B66%10B272B667B%1055B911B565[C+]318[C+2]4752CCS(=O)(=O)N)CCS(=O)(=O)N"  
OY8  SMILES            "OpenEye OEToolkits"  2.0.7  "B1234B567B189B212B33%10B454B656B787B911[C+2]232([C+]4%105[Co]76121234B567B118B559B66%10B272B667B%1055B911B565[C+]318[C+2]4752CCS(=O)(=O)N)CCS(=O)(=O)N"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OY8  "Create component"  2020-04-07  PDBE  
OY8  "Initial release"   2020-09-09  RCSB  
##
